N,N-diethyl-3,4-dimethylaniline;1,2-dimethylimidazole;(2,5-dimethylphenyl)methanol;N-ethyl-N-(2-methoxyethyl)-3,4-dimethylaniline;1-methoxy-4-methylbenzene;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;(2-methylphenyl)methanol;2-methyl-1H-pyrrole;2-methyl-1,3-thiazole;toluene;N,N,4-trimethylaniline

C96H127N9O5S2 — CID 158685844

IUPACN,N-diethyl-3,4-dimethylaniline;1,2-dimethylimidazole;(2,5-dimethylphenyl)methanol;N-ethyl-N-(2-methoxyethyl)-3,4-dimethylaniline;1-methoxy-4-methylbenzene;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;(2-methylphenyl)methanol;2-methyl-1H-pyrrole;2-methyl-1,3-thiazole;toluene;N,N,4-trimethylaniline
SMILESCCN(CC)c1ccc(C)c(C)c1.CCN(CCOC)c1ccc(C)c(C)c1.COc1ccc(C)cc1.Cc1ccc(C)c(CO)c1.Cc1ccc(N(C)C)cc1.Cc1ccc[nH]1.Cc1ccccc1.Cc1ccccc1CO.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1nccn1C.Cc1nccs1
InChIInChI=1S/C13H21NO.C12H19N.C9H13N.C9H12O.C8H7NO.C8H7NS.2C8H10O.C7H8.C5H8N2.C5H7N.C4H5NS/c1-5-14(8-9-15-4)13-7-6-11(2)12(3)10-13;1-5-13(6-2)12-8-7-10(3)11(4)9-12;1-8-4-6-9(7-5-8)10(2)3;1-7-3-4-8(2)9(5-7)6-10;2*1-6-9-7-4-2-3-5-8(7)10-6;1-7-3-5-8(9-2)6-4-7;1-7-4-2-3-5-8(7)6-9;1-7-5-3-2-4-6-7;1-5-6-3-4-7(5)2;1-5-3-2-4-6-5;1-4-5-2-3-6-4/h6-7,10H,5,8-9H2,1-4H3;7-9H,5-6H2,1-4H3;4-7H,1-3H3;3-5,10H,6H2,1-2H3;2*2-5H,1H3;3-6H,1-2H3;2-5,9H,6H2,1H3;2-6H,1H3;3-4H,1-2H3;2-4,6H,1H3;2-3H,1H3
InChIKeyIFSLLCVXVANLTR-UHFFFAOYSA-N
MW1551.26 g/mol
LogP23.51
Rot. Bonds12

About N,N-diethyl-3,4-dimethylaniline;1,2-dimethylimidazole;(2,5-dimethylphenyl)methanol;N-ethyl-N-(2-methoxyethyl)-3,4-dimethylaniline;1-methoxy-4-methylbenzene;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;(2-methylphenyl)methanol;2-methyl-1H-pyrrole;2-methyl-1,3-thiazole;toluene;N,N,4-trimethylaniline

N,N-diethyl-3,4-dimethylaniline;1,2-dimethylimidazole;(2,5-dimethylphenyl)methanol;N-ethyl-N-(2-methoxyethyl)-3,4-dimethylaniline;1-methoxy-4-methylbenzene;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;(2-methylphenyl)methanol;2-methyl-1H-pyrrole;2-methyl-1,3-thiazole;toluene;N,N,4-trimethylaniline (PubChem CID 158685844) has the molecular formula C96H127N9O5S2 and a molecular weight of 1551.26 g/mol. Its IUPAC name is N,N-diethyl-3,4-dimethylaniline;1,2-dimethylimidazole;(2,5-dimethylphenyl)methanol;N-ethyl-N-(2-methoxyethyl)-3,4-dimethylaniline;1-methoxy-4-methylbenzene;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;(2-methylphenyl)methanol;2-methyl-1H-pyrrole;2-methyl-1,3-thiazole;toluene;N,N,4-trimethylaniline.

Molecular Properties

Compound NameN,N-diethyl-3,4-dimethylaniline;1,2-dimethylimidazole;(2,5-dimethylphenyl)methanol;N-ethyl-N-(2-methoxyethyl)-3,4-dimethylaniline;1-methoxy-4-methylbenzene;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;(2-methylphenyl)methanol;2-methyl-1H-pyrrole;2-methyl-1,3-thiazole;toluene;N,N,4-trimethylaniline
PubChem CID158685844
Molecular FormulaC96H127N9O5S2
Molecular Weight1551.26 g/mol
Exact Mass1549.94
IUPAC NameN,N-diethyl-3,4-dimethylaniline;1,2-dimethylimidazole;(2,5-dimethylphenyl)methanol;N-ethyl-N-(2-methoxyethyl)-3,4-dimethylaniline;1-methoxy-4-methylbenzene;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;(2-methylphenyl)methanol;2-methyl-1H-pyrrole;2-methyl-1,3-thiazole;toluene;N,N,4-trimethylaniline
SMILESCCN(CC)c1ccc(C)c(C)c1.CCN(CCOC)c1ccc(C)c(C)c1.COc1ccc(C)cc1.Cc1ccc(C)c(CO)c1.Cc1ccc(N(C)C)cc1.Cc1ccc[nH]1.Cc1ccccc1.Cc1ccccc1CO.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1nccn1C.Cc1nccs1
InChIInChI=1S/C13H21NO.C12H19N.C9H13N.C9H12O.C8H7NO.C8H7NS.2C8H10O.C7H8.C5H8N2.C5H7N.C4H5NS/c1-5-14(8-9-15-4)13-7-6-11(2)12(3)10-13;1-5-13(6-2)12-8-7-10(3)11(4)9-12;1-8-4-6-9(7-5-8)10(2)3;1-7-3-4-8(2)9(5-7)6-10;2*1-6-9-7-4-2-3-5-8(7)10-6;1-7-3-5-8(9-2)6-4-7;1-7-4-2-3-5-8(7)6-9;1-7-5-3-2-4-6-7;1-5-6-3-4-7(5)2;1-5-3-2-4-6-5;1-4-5-2-3-6-4/h6-7,10H,5,8-9H2,1-4H3;7-9H,5-6H2,1-4H3;4-7H,1-3H3;3-5,10H,6H2,1-2H3;2*2-5H,1H3;3-6H,1-2H3;2-5,9H,6H2,1H3;2-6H,1H3;3-4H,1-2H3;2-4,6H,1H3;2-3H,1H3
InChIKeyIFSLLCVXVANLTR-UHFFFAOYSA-N
XLogP23.51
TPSA154.06 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001551.26
LogP ≤ 523.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N,N-diethyl-3,4-dimethylaniline;1,2-dimethylimidazole;(2,5-dimethylphenyl)methanol;N-ethyl-N-(2-methoxyethyl)-3,4-dimethylaniline;1-methoxy-4-methylbenzene;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;(2-methylphenyl)methanol;2-methyl-1H-pyrrole;2-methyl-1,3-thiazole;toluene;N,N,4-trimethylaniline with MolForge

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Related Compounds

1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;2,3-dihydro-1H-isoindole
CID 70103853
2-[(E)-3-[6-[[4-[(E)-3-[6-[[4-[(E)-3-(1,3-benzoxazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1-methylbenzimidazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol
CID 123175298
2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1H-indol-5-yl]-1,3-benzoxazole
CID 136657836
2-[3-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-5-(oxadiazol-4-yl)-4-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole
CID 141060249
2-[4-(1-benzofuran-2-yl)-2-(1,3-benzothiazol-2-yl)-6-(1H-imidazol-2-yl)-1-phenylsulfanyl-7-(1,3-thiazol-2-yl)benzimidazol-5-yl]-1,3-oxazole
CID 141195186
2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1,3-benzothiazol-2-yl)-7-(1H-imidazol-2-yl)-6-(1,3-oxazol-2-yl)-2-(1,3-thiazol-2-yl)-3H-1,3-benzoxazole
CID 141195189
2-[7-(1,3-benzothiazol-2-yl)-6-(1H-indol-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-yl-3H-benzimidazol-5-yl]-1,3-benzoxazole
CID 141200796
2-[5-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1-(1H-indol-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2H-isoindol-4-yl]-1,3-benzoxazole
CID 141396579
5-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-4-imidazo[1,2-a]pyridin-2-yl-6-(3H-indol-2-yl)-1,3-benzoxazole
CID 141412473
N-(1,3-benzothiazol-2-ylmethyl)-1-[6-[N-(1,3-benzothiazol-2-ylmethyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;[6-[N-(1,3-benzothiazol-2-ylmethyl)-C-methylcarbonimidoyl]-2-pyridinyl]methanamine;1-[6-[N-(1,3-benzothiazol-2-ylmethyl)-C-methylcarbonimidoyl]-2-pyridinyl]-N-methyl-N-(pyridin-2-ylmethyl)methanamine;[6-[N-(1,3-benzoxazol-2-ylmethyl)-C-methylcarbonimidoyl]-2-pyridinyl]methanol;2-[[2-[N-(1,3-benzoxazol-2-ylmethyl)-C-methylcarbonimidoyl]-4-pyridinyl]oxy]-N,N-dimethylethanamine;N-methyl-2-[2-[(1-pyridin-2-ylethylideneamino)methyl]benzimidazol-1-yl]ethanamine;1-pyridin-2-yl-N-([1,3]thiazolo[5,4-c]pyridin-2-ylmethyl)ethanimine
CID 157054867
2-[6-(1,3-Benzothiazol-2-yl)-3,8-bis(9,9-dimethylacridin-10-yl)phenanthren-1-yl]-1,3-benzothiazole;2-[6-(1,3-benzoxazol-2-yl)-3,8-bis(9,9-dimethylacridin-10-yl)phenanthren-1-yl]-1,3-benzoxazole;2-[1,6-bis(9,9-dimethylacridin-10-yl)-8-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenanthren-3-yl]-[1,3]oxazolo[5,4-b]pyridine;10-[6-(9,9-dimethylacridin-10-yl)-3,8-bis(1-phenylbenzimidazol-2-yl)phenanthren-1-yl]-9,9-dimethylacridine
CID 157063066
2-[2-(1H-benzimidazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-[2-(1,3-benzothiazol-2-yl)ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzothiazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzoxazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3H-indol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[(5-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3H-pyrrol-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione
CID 157074433

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3,4-dimethylaniline;1,2-dimethylimidazole;(2,5-dimethylphenyl)methanol;N-ethyl-N-(2-methoxyethyl)-3,4-dimethylaniline;1-methoxy-4-methylbenzene;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;(2-methylphenyl)methanol;2-methyl-1H-pyrrole;2-methyl-1,3-thiazole;toluene;N,N,4-trimethylaniline?
The IUPAC name of N,N-diethyl-3,4-dimethylaniline;1,2-dimethylimidazole;(2,5-dimethylphenyl)methanol;N-ethyl-N-(2-methoxyethyl)-3,4-dimethylaniline;1-methoxy-4-methylbenzene;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;(2-methylphenyl)methanol;2-methyl-1H-pyrrole;2-methyl-1,3-thiazole;toluene;N,N,4-trimethylaniline (CID 158685844) is N,N-diethyl-3,4-dimethylaniline;1,2-dimethylimidazole;(2,5-dimethylphenyl)methanol;N-ethyl-N-(2-methoxyethyl)-3,4-dimethylaniline;1-methoxy-4-methylbenzene;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;(2-methylphenyl)methanol;2-methyl-1H-pyrrole;2-methyl-1,3-thiazole;toluene;N,N,4-trimethylaniline.
What is the SMILES notation for N,N-diethyl-3,4-dimethylaniline;1,2-dimethylimidazole;(2,5-dimethylphenyl)methanol;N-ethyl-N-(2-methoxyethyl)-3,4-dimethylaniline;1-methoxy-4-methylbenzene;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;(2-methylphenyl)methanol;2-methyl-1H-pyrrole;2-methyl-1,3-thiazole;toluene;N,N,4-trimethylaniline?
The canonical SMILES for N,N-diethyl-3,4-dimethylaniline;1,2-dimethylimidazole;(2,5-dimethylphenyl)methanol;N-ethyl-N-(2-methoxyethyl)-3,4-dimethylaniline;1-methoxy-4-methylbenzene;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;(2-methylphenyl)methanol;2-methyl-1H-pyrrole;2-methyl-1,3-thiazole;toluene;N,N,4-trimethylaniline is CCN(CC)c1ccc(C)c(C)c1.CCN(CCOC)c1ccc(C)c(C)c1.COc1ccc(C)cc1.Cc1ccc(C)c(CO)c1.Cc1ccc(N(C)C)cc1.Cc1ccc[nH]1.Cc1ccccc1.Cc1ccccc1CO.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1nccn1C.Cc1nccs1.
What is the InChIKey of N,N-diethyl-3,4-dimethylaniline;1,2-dimethylimidazole;(2,5-dimethylphenyl)methanol;N-ethyl-N-(2-methoxyethyl)-3,4-dimethylaniline;1-methoxy-4-methylbenzene;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;(2-methylphenyl)methanol;2-methyl-1H-pyrrole;2-methyl-1,3-thiazole;toluene;N,N,4-trimethylaniline?
The InChIKey is IFSLLCVXVANLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO.C12H19N.C9H13N.C9H12O.C8H7NO.C8H7NS.2C8H10O.C7H8.C5H8N2.C5H7N.C4H5NS/c1-5-14(8-9-15-4)13-7-6-11(2)12(3)10-13;1-5-13(6-2)12-8-7-10(3)11(4)9-12;1-8-4-6-9(7-5-8)10(2)3;1-7-3-4-8(2)9(5-7)6-10;2*1-6-9-7-4-2-3-5-8(7)10-6;1-7-3-5-8(9-2)6-4-7;1-7-4-2-3-5-8(7)6-9;1-7-5-3-2-4-6-7;1-5-6-3-4-7(5)2;1-5-3-2-4-6-5;1-4-5-2-3-6-4/h6-7,10H,5,8-9H2,1-4H3;7-9H,5-6H2,1-4H3;4-7H,1-3H3;3-5,10H,6H2,1-2H3;2*2-5H,1H3;3-6H,1-2H3;2-5,9H,6H2,1H3;2-6H,1H3;3-4H,1-2H3;2-4,6H,1H3;2-3H,1H3.
What are the key properties of N,N-diethyl-3,4-dimethylaniline;1,2-dimethylimidazole;(2,5-dimethylphenyl)methanol;N-ethyl-N-(2-methoxyethyl)-3,4-dimethylaniline;1-methoxy-4-methylbenzene;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;(2-methylphenyl)methanol;2-methyl-1H-pyrrole;2-methyl-1,3-thiazole;toluene;N,N,4-trimethylaniline?
N,N-diethyl-3,4-dimethylaniline;1,2-dimethylimidazole;(2,5-dimethylphenyl)methanol;N-ethyl-N-(2-methoxyethyl)-3,4-dimethylaniline;1-methoxy-4-methylbenzene;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;(2-methylphenyl)methanol;2-methyl-1H-pyrrole;2-methyl-1,3-thiazole;toluene;N,N,4-trimethylaniline has a molecular weight of 1551.26 g/mol, XLogP of 23.51, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3,4-dimethylaniline;1,2-dimethylimidazole;(2,5-dimethylphenyl)methanol;N-ethyl-N-(2-methoxyethyl)-3,4-dimethylaniline;1-methoxy-4-methylbenzene;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;(2-methylphenyl)methanol;2-methyl-1H-pyrrole;2-methyl-1,3-thiazole;toluene;N,N,4-trimethylaniline is sourced from PubChem (CID 158685844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).