1-chloro-2,4-dimethylbenzene;4-chloro-1,2-dimethylbenzene;3,4-dimethylbenzoic acid;N,N-dimethyl-1-(2-methylphenyl)methanamine;4-methylbenzamide;4-methylbenzenesulfonamide;methyl 2-methylbenzoate;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;4-(4-methylphenyl)sulfonylpiperazin-2-one;1-(4-methylphenyl)sulfonylpiperidin-3-ol;1-(4-methylphenyl)sulfonylpiperidin-4-ol;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;1,2,4-trimethylbenzene

C146H192Cl2N12O22S6 — CID 157323028

IUPAC1-chloro-2,4-dimethylbenzene;4-chloro-1,2-dimethylbenzene;3,4-dimethylbenzoic acid;N,N-dimethyl-1-(2-methylphenyl)methanamine;4-methylbenzamide;4-methylbenzenesulfonamide;methyl 2-methylbenzoate;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;4-(4-methylphenyl)sulfonylpiperazin-2-one;1-(4-methylphenyl)sulfonylpiperidin-3-ol;1-(4-methylphenyl)sulfonylpiperidin-4-ol;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;1,2,4-trimethylbenzene
SMILESCOC(=O)c1ccccc1C.Cc1ccc(C(=O)N(C)C)cc1.Cc1ccc(C(=O)O)cc1C.Cc1ccc(C(N)=O)cc1.Cc1ccc(C)c(C)c1.Cc1ccc(Cl)c(C)c1.Cc1ccc(Cl)cc1C.Cc1ccc(N(C)C)cc1.Cc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1.Cc1ccc(S(=O)(=O)N2CCCC(O)C2)cc1.Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1.Cc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1.Cc1ccc(S(=O)(=O)NCC2CCCO2)cc1.Cc1ccc(S(N)(=O)=O)cc1.Cc1ccccc1CN(C)C
InChIInChI=1S/C12H18N2O2S.3C12H17NO3S.C11H14N2O3S.C10H13NO.C10H15N.C9H13N.2C9H10O2.C9H12.2C8H9Cl.C8H9NO.C7H9NO2S/c1-11-3-5-12(6-4-11)17(15,16)14-9-7-13(2)8-10-14;1-10-2-4-12(5-3-10)17(15,16)13-8-6-11(14)7-9-13;1-10-4-6-12(7-5-10)17(14,15)13-9-11-3-2-8-16-11;1-10-4-6-12(7-5-10)17(15,16)13-8-2-3-11(14)9-13;1-9-2-4-10(5-3-9)17(15,16)13-7-6-12-11(14)8-13;1-8-4-6-9(7-5-8)10(12)11(2)3;1-9-6-4-5-7-10(9)8-11(2)3;1-8-4-6-9(7-5-8)10(2)3;1-6-3-4-8(9(10)11)5-7(6)2;1-7-5-3-4-6-8(7)9(10)11-2;1-7-4-5-8(2)9(3)6-7;1-6-3-4-8(9)5-7(6)2;1-6-3-4-8(9)7(2)5-6;1-6-2-4-7(5-3-6)8(9)10;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,7-10H2,1-2H3;2-5,11,14H,6-9H2,1H3;4-7,11,13H,2-3,8-9H2,1H3;4-7,11,14H,2-3,8-9H2,1H3;2-5H,6-8H2,1H3,(H,12,14);4-7H,1-3H3;4-7H,8H2,1-3H3;4-7H,1-3H3;3-5H,1-2H3,(H,10,11);3-6H,1-2H3;4-6H,1-3H3;2*3-5H,1-2H3;2-5H,1H3,(H2,9,10);2-5H,1H3,(H2,8,9,10)
InChIKeyBEJWKEMVMZTHNC-UHFFFAOYSA-N
MW2730.51 g/mol
LogP24.64
Rot. Bonds20

About 1-chloro-2,4-dimethylbenzene;4-chloro-1,2-dimethylbenzene;3,4-dimethylbenzoic acid;N,N-dimethyl-1-(2-methylphenyl)methanamine;4-methylbenzamide;4-methylbenzenesulfonamide;methyl 2-methylbenzoate;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;4-(4-methylphenyl)sulfonylpiperazin-2-one;1-(4-methylphenyl)sulfonylpiperidin-3-ol;1-(4-methylphenyl)sulfonylpiperidin-4-ol;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;1,2,4-trimethylbenzene

1-chloro-2,4-dimethylbenzene;4-chloro-1,2-dimethylbenzene;3,4-dimethylbenzoic acid;N,N-dimethyl-1-(2-methylphenyl)methanamine;4-methylbenzamide;4-methylbenzenesulfonamide;methyl 2-methylbenzoate;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;4-(4-methylphenyl)sulfonylpiperazin-2-one;1-(4-methylphenyl)sulfonylpiperidin-3-ol;1-(4-methylphenyl)sulfonylpiperidin-4-ol;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;1,2,4-trimethylbenzene (PubChem CID 157323028) has the molecular formula C146H192Cl2N12O22S6 and a molecular weight of 2730.51 g/mol. Its IUPAC name is 1-chloro-2,4-dimethylbenzene;4-chloro-1,2-dimethylbenzene;3,4-dimethylbenzoic acid;N,N-dimethyl-1-(2-methylphenyl)methanamine;4-methylbenzamide;4-methylbenzenesulfonamide;methyl 2-methylbenzoate;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;4-(4-methylphenyl)sulfonylpiperazin-2-one;1-(4-methylphenyl)sulfonylpiperidin-3-ol;1-(4-methylphenyl)sulfonylpiperidin-4-ol;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;1,2,4-trimethylbenzene.

Molecular Properties

Compound Name1-chloro-2,4-dimethylbenzene;4-chloro-1,2-dimethylbenzene;3,4-dimethylbenzoic acid;N,N-dimethyl-1-(2-methylphenyl)methanamine;4-methylbenzamide;4-methylbenzenesulfonamide;methyl 2-methylbenzoate;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;4-(4-methylphenyl)sulfonylpiperazin-2-one;1-(4-methylphenyl)sulfonylpiperidin-3-ol;1-(4-methylphenyl)sulfonylpiperidin-4-ol;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;1,2,4-trimethylbenzene
PubChem CID157323028
Molecular FormulaC146H192Cl2N12O22S6
Molecular Weight2730.51 g/mol
Exact Mass2727.20
IUPAC Name1-chloro-2,4-dimethylbenzene;4-chloro-1,2-dimethylbenzene;3,4-dimethylbenzoic acid;N,N-dimethyl-1-(2-methylphenyl)methanamine;4-methylbenzamide;4-methylbenzenesulfonamide;methyl 2-methylbenzoate;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;4-(4-methylphenyl)sulfonylpiperazin-2-one;1-(4-methylphenyl)sulfonylpiperidin-3-ol;1-(4-methylphenyl)sulfonylpiperidin-4-ol;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;1,2,4-trimethylbenzene
SMILESCOC(=O)c1ccccc1C.Cc1ccc(C(=O)N(C)C)cc1.Cc1ccc(C(=O)O)cc1C.Cc1ccc(C(N)=O)cc1.Cc1ccc(C)c(C)c1.Cc1ccc(Cl)c(C)c1.Cc1ccc(Cl)cc1C.Cc1ccc(N(C)C)cc1.Cc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1.Cc1ccc(S(=O)(=O)N2CCCC(O)C2)cc1.Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1.Cc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1.Cc1ccc(S(=O)(=O)NCC2CCCO2)cc1.Cc1ccc(S(N)(=O)=O)cc1.Cc1ccccc1CN(C)C
InChIInChI=1S/C12H18N2O2S.3C12H17NO3S.C11H14N2O3S.C10H13NO.C10H15N.C9H13N.2C9H10O2.C9H12.2C8H9Cl.C8H9NO.C7H9NO2S/c1-11-3-5-12(6-4-11)17(15,16)14-9-7-13(2)8-10-14;1-10-2-4-12(5-3-10)17(15,16)13-8-6-11(14)7-9-13;1-10-4-6-12(7-5-10)17(14,15)13-9-11-3-2-8-16-11;1-10-4-6-12(7-5-10)17(15,16)13-8-2-3-11(14)9-13;1-9-2-4-10(5-3-9)17(15,16)13-7-6-12-11(14)8-13;1-8-4-6-9(7-5-8)10(12)11(2)3;1-9-6-4-5-7-10(9)8-11(2)3;1-8-4-6-9(7-5-8)10(2)3;1-6-3-4-8(9(10)11)5-7(6)2;1-7-5-3-4-6-8(7)9(10)11-2;1-7-4-5-8(2)9(3)6-7;1-6-3-4-8(9)5-7(6)2;1-6-3-4-8(9)7(2)5-6;1-6-2-4-7(5-3-6)8(9)10;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,7-10H2,1-2H3;2-5,11,14H,6-9H2,1H3;4-7,11,13H,2-3,8-9H2,1H3;4-7,11,14H,2-3,8-9H2,1H3;2-5H,6-8H2,1H3,(H,12,14);4-7H,1-3H3;4-7H,8H2,1-3H3;4-7H,1-3H3;3-5H,1-2H3,(H,10,11);3-6H,1-2H3;4-6H,1-3H3;2*3-5H,1-2H3;2-5H,1H3,(H2,9,10);2-5H,1H3,(H2,8,9,10)
InChIKeyBEJWKEMVMZTHNC-UHFFFAOYSA-N
XLogP24.64
TPSA471.36 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms188
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002730.51
LogP ≤ 524.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-chloro-2,4-dimethylbenzene;4-chloro-1,2-dimethylbenzene;3,4-dimethylbenzoic acid;N,N-dimethyl-1-(2-methylphenyl)methanamine;4-methylbenzamide;4-methylbenzenesulfonamide;methyl 2-methylbenzoate;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;4-(4-methylphenyl)sulfonylpiperazin-2-one;1-(4-methylphenyl)sulfonylpiperidin-3-ol;1-(4-methylphenyl)sulfonylpiperidin-4-ol;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;1,2,4-trimethylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,4-dimethylbenzene;4-chloro-1,2-dimethylbenzene;3,4-dimethylbenzoic acid;N,N-dimethyl-1-(2-methylphenyl)methanamine;4-methylbenzamide;4-methylbenzenesulfonamide;methyl 2-methylbenzoate;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;4-(4-methylphenyl)sulfonylpiperazin-2-one;1-(4-methylphenyl)sulfonylpiperidin-3-ol;1-(4-methylphenyl)sulfonylpiperidin-4-ol;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;1,2,4-trimethylbenzene?
The IUPAC name of 1-chloro-2,4-dimethylbenzene;4-chloro-1,2-dimethylbenzene;3,4-dimethylbenzoic acid;N,N-dimethyl-1-(2-methylphenyl)methanamine;4-methylbenzamide;4-methylbenzenesulfonamide;methyl 2-methylbenzoate;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;4-(4-methylphenyl)sulfonylpiperazin-2-one;1-(4-methylphenyl)sulfonylpiperidin-3-ol;1-(4-methylphenyl)sulfonylpiperidin-4-ol;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;1,2,4-trimethylbenzene (CID 157323028) is 1-chloro-2,4-dimethylbenzene;4-chloro-1,2-dimethylbenzene;3,4-dimethylbenzoic acid;N,N-dimethyl-1-(2-methylphenyl)methanamine;4-methylbenzamide;4-methylbenzenesulfonamide;methyl 2-methylbenzoate;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;4-(4-methylphenyl)sulfonylpiperazin-2-one;1-(4-methylphenyl)sulfonylpiperidin-3-ol;1-(4-methylphenyl)sulfonylpiperidin-4-ol;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;1,2,4-trimethylbenzene.
What is the SMILES notation for 1-chloro-2,4-dimethylbenzene;4-chloro-1,2-dimethylbenzene;3,4-dimethylbenzoic acid;N,N-dimethyl-1-(2-methylphenyl)methanamine;4-methylbenzamide;4-methylbenzenesulfonamide;methyl 2-methylbenzoate;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;4-(4-methylphenyl)sulfonylpiperazin-2-one;1-(4-methylphenyl)sulfonylpiperidin-3-ol;1-(4-methylphenyl)sulfonylpiperidin-4-ol;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;1,2,4-trimethylbenzene?
The canonical SMILES for 1-chloro-2,4-dimethylbenzene;4-chloro-1,2-dimethylbenzene;3,4-dimethylbenzoic acid;N,N-dimethyl-1-(2-methylphenyl)methanamine;4-methylbenzamide;4-methylbenzenesulfonamide;methyl 2-methylbenzoate;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;4-(4-methylphenyl)sulfonylpiperazin-2-one;1-(4-methylphenyl)sulfonylpiperidin-3-ol;1-(4-methylphenyl)sulfonylpiperidin-4-ol;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;1,2,4-trimethylbenzene is COC(=O)c1ccccc1C.Cc1ccc(C(=O)N(C)C)cc1.Cc1ccc(C(=O)O)cc1C.Cc1ccc(C(N)=O)cc1.Cc1ccc(C)c(C)c1.Cc1ccc(Cl)c(C)c1.Cc1ccc(Cl)cc1C.Cc1ccc(N(C)C)cc1.Cc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1.Cc1ccc(S(=O)(=O)N2CCCC(O)C2)cc1.Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1.Cc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1.Cc1ccc(S(=O)(=O)NCC2CCCO2)cc1.Cc1ccc(S(N)(=O)=O)cc1.Cc1ccccc1CN(C)C.
What is the InChIKey of 1-chloro-2,4-dimethylbenzene;4-chloro-1,2-dimethylbenzene;3,4-dimethylbenzoic acid;N,N-dimethyl-1-(2-methylphenyl)methanamine;4-methylbenzamide;4-methylbenzenesulfonamide;methyl 2-methylbenzoate;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;4-(4-methylphenyl)sulfonylpiperazin-2-one;1-(4-methylphenyl)sulfonylpiperidin-3-ol;1-(4-methylphenyl)sulfonylpiperidin-4-ol;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;1,2,4-trimethylbenzene?
The InChIKey is BEJWKEMVMZTHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S.3C12H17NO3S.C11H14N2O3S.C10H13NO.C10H15N.C9H13N.2C9H10O2.C9H12.2C8H9Cl.C8H9NO.C7H9NO2S/c1-11-3-5-12(6-4-11)17(15,16)14-9-7-13(2)8-10-14;1-10-2-4-12(5-3-10)17(15,16)13-8-6-11(14)7-9-13;1-10-4-6-12(7-5-10)17(14,15)13-9-11-3-2-8-16-11;1-10-4-6-12(7-5-10)17(15,16)13-8-2-3-11(14)9-13;1-9-2-4-10(5-3-9)17(15,16)13-7-6-12-11(14)8-13;1-8-4-6-9(7-5-8)10(12)11(2)3;1-9-6-4-5-7-10(9)8-11(2)3;1-8-4-6-9(7-5-8)10(2)3;1-6-3-4-8(9(10)11)5-7(6)2;1-7-5-3-4-6-8(7)9(10)11-2;1-7-4-5-8(2)9(3)6-7;1-6-3-4-8(9)5-7(6)2;1-6-3-4-8(9)7(2)5-6;1-6-2-4-7(5-3-6)8(9)10;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,7-10H2,1-2H3;2-5,11,14H,6-9H2,1H3;4-7,11,13H,2-3,8-9H2,1H3;4-7,11,14H,2-3,8-9H2,1H3;2-5H,6-8H2,1H3,(H,12,14);4-7H,1-3H3;4-7H,8H2,1-3H3;4-7H,1-3H3;3-5H,1-2H3,(H,10,11);3-6H,1-2H3;4-6H,1-3H3;2*3-5H,1-2H3;2-5H,1H3,(H2,9,10);2-5H,1H3,(H2,8,9,10).
What are the key properties of 1-chloro-2,4-dimethylbenzene;4-chloro-1,2-dimethylbenzene;3,4-dimethylbenzoic acid;N,N-dimethyl-1-(2-methylphenyl)methanamine;4-methylbenzamide;4-methylbenzenesulfonamide;methyl 2-methylbenzoate;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;4-(4-methylphenyl)sulfonylpiperazin-2-one;1-(4-methylphenyl)sulfonylpiperidin-3-ol;1-(4-methylphenyl)sulfonylpiperidin-4-ol;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;1,2,4-trimethylbenzene?
1-chloro-2,4-dimethylbenzene;4-chloro-1,2-dimethylbenzene;3,4-dimethylbenzoic acid;N,N-dimethyl-1-(2-methylphenyl)methanamine;4-methylbenzamide;4-methylbenzenesulfonamide;methyl 2-methylbenzoate;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;4-(4-methylphenyl)sulfonylpiperazin-2-one;1-(4-methylphenyl)sulfonylpiperidin-3-ol;1-(4-methylphenyl)sulfonylpiperidin-4-ol;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;1,2,4-trimethylbenzene has a molecular weight of 2730.51 g/mol, XLogP of 24.64, 20 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,4-dimethylbenzene;4-chloro-1,2-dimethylbenzene;3,4-dimethylbenzoic acid;N,N-dimethyl-1-(2-methylphenyl)methanamine;4-methylbenzamide;4-methylbenzenesulfonamide;methyl 2-methylbenzoate;1-methyl-4-(4-methylphenyl)sulfonylpiperazine;4-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide;4-(4-methylphenyl)sulfonylpiperazin-2-one;1-(4-methylphenyl)sulfonylpiperidin-3-ol;1-(4-methylphenyl)sulfonylpiperidin-4-ol;N,N,4-trimethylaniline;N,N,4-trimethylbenzamide;1,2,4-trimethylbenzene is sourced from PubChem (CID 157323028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).