4-chloro-2-ethylphenol;N,N-dimethylbutan-1-amine;2,2-dimethylbutane;N,N-dimethylethanamine;1,2-dimethylimidazole;N,N-dimethylmethanamine;2,2-dimethylpropane;ethylbenzene;1-ethyl-4-nitrobenzene;(3-methoxy-4,5-dimethylphenyl)methanol;(3-methoxy-4-methylphenyl)methanol;methylcyclohexane;(4-methylphenyl)methanol;1-methyl-2-(trifluoromethyl)benzene;1,3-xylene

C103H164ClF3N6O8 — CID 159445010

IUPAC4-chloro-2-ethylphenol;N,N-dimethylbutan-1-amine;2,2-dimethylbutane;N,N-dimethylethanamine;1,2-dimethylimidazole;N,N-dimethylmethanamine;2,2-dimethylpropane;ethylbenzene;1-ethyl-4-nitrobenzene;(3-methoxy-4,5-dimethylphenyl)methanol;(3-methoxy-4-methylphenyl)methanol;methylcyclohexane;(4-methylphenyl)methanol;1-methyl-2-(trifluoromethyl)benzene;1,3-xylene
SMILESCC(C)(C)C.CC1CCCCC1.CCC(C)(C)C.CCCCN(C)C.CCN(C)C.CCc1cc(Cl)ccc1O.CCc1ccc([N+](=O)[O-])cc1.CCc1ccccc1.CN(C)C.COc1cc(CO)cc(C)c1C.COc1cc(CO)ccc1C.Cc1ccc(CO)cc1.Cc1cccc(C)c1.Cc1ccccc1C(F)(F)F.Cc1nccn1C
InChIInChI=1S/C10H14O2.C9H12O2.C8H9ClO.C8H7F3.C8H9NO2.C8H10O.2C8H10.C7H14.C6H15N.C6H14.C5H8N2.C5H12.C4H11N.C3H9N/c1-7-4-9(6-11)5-10(12-3)8(7)2;1-7-3-4-8(6-10)5-9(7)11-2;1-2-6-5-7(9)3-4-8(6)10;1-6-4-2-3-5-7(6)8(9,10)11;1-2-7-3-5-8(6-4-7)9(10)11;1-7-2-4-8(6-9)5-3-7;1-7-4-3-5-8(2)6-7;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-4-5-6-7(2)3;1-5-6(2,3)4;1-5-6-3-4-7(5)2;1-5(2,3)4;1-4-5(2)3;1-4(2)3/h4-5,11H,6H2,1-3H3;3-5,10H,6H2,1-2H3;3-5,10H,2H2,1H3;2-5H,1H3;3-6H,2H2,1H3;2-5,9H,6H2,1H3;3-6H,1-2H3;3-7H,2H2,1H3;7H,2-6H2,1H3;4-6H2,1-3H3;5H2,1-4H3;3-4H,1-2H3;1-4H3;4H2,1-3H3;1-3H3
InChIKeyLSQNKBSVHPFXCB-UHFFFAOYSA-N
MW1706.93 g/mol
LogP27.02
Rot. Bonds13

About 4-chloro-2-ethylphenol;N,N-dimethylbutan-1-amine;2,2-dimethylbutane;N,N-dimethylethanamine;1,2-dimethylimidazole;N,N-dimethylmethanamine;2,2-dimethylpropane;ethylbenzene;1-ethyl-4-nitrobenzene;(3-methoxy-4,5-dimethylphenyl)methanol;(3-methoxy-4-methylphenyl)methanol;methylcyclohexane;(4-methylphenyl)methanol;1-methyl-2-(trifluoromethyl)benzene;1,3-xylene

4-chloro-2-ethylphenol;N,N-dimethylbutan-1-amine;2,2-dimethylbutane;N,N-dimethylethanamine;1,2-dimethylimidazole;N,N-dimethylmethanamine;2,2-dimethylpropane;ethylbenzene;1-ethyl-4-nitrobenzene;(3-methoxy-4,5-dimethylphenyl)methanol;(3-methoxy-4-methylphenyl)methanol;methylcyclohexane;(4-methylphenyl)methanol;1-methyl-2-(trifluoromethyl)benzene;1,3-xylene (PubChem CID 159445010) has the molecular formula C103H164ClF3N6O8 and a molecular weight of 1706.93 g/mol. Its IUPAC name is 4-chloro-2-ethylphenol;N,N-dimethylbutan-1-amine;2,2-dimethylbutane;N,N-dimethylethanamine;1,2-dimethylimidazole;N,N-dimethylmethanamine;2,2-dimethylpropane;ethylbenzene;1-ethyl-4-nitrobenzene;(3-methoxy-4,5-dimethylphenyl)methanol;(3-methoxy-4-methylphenyl)methanol;methylcyclohexane;(4-methylphenyl)methanol;1-methyl-2-(trifluoromethyl)benzene;1,3-xylene.

Molecular Properties

Compound Name4-chloro-2-ethylphenol;N,N-dimethylbutan-1-amine;2,2-dimethylbutane;N,N-dimethylethanamine;1,2-dimethylimidazole;N,N-dimethylmethanamine;2,2-dimethylpropane;ethylbenzene;1-ethyl-4-nitrobenzene;(3-methoxy-4,5-dimethylphenyl)methanol;(3-methoxy-4-methylphenyl)methanol;methylcyclohexane;(4-methylphenyl)methanol;1-methyl-2-(trifluoromethyl)benzene;1,3-xylene
PubChem CID159445010
Molecular FormulaC103H164ClF3N6O8
Molecular Weight1706.93 g/mol
Exact Mass1705.23
IUPAC Name4-chloro-2-ethylphenol;N,N-dimethylbutan-1-amine;2,2-dimethylbutane;N,N-dimethylethanamine;1,2-dimethylimidazole;N,N-dimethylmethanamine;2,2-dimethylpropane;ethylbenzene;1-ethyl-4-nitrobenzene;(3-methoxy-4,5-dimethylphenyl)methanol;(3-methoxy-4-methylphenyl)methanol;methylcyclohexane;(4-methylphenyl)methanol;1-methyl-2-(trifluoromethyl)benzene;1,3-xylene
SMILESCC(C)(C)C.CC1CCCCC1.CCC(C)(C)C.CCCCN(C)C.CCN(C)C.CCc1cc(Cl)ccc1O.CCc1ccc([N+](=O)[O-])cc1.CCc1ccccc1.CN(C)C.COc1cc(CO)cc(C)c1C.COc1cc(CO)ccc1C.Cc1ccc(CO)cc1.Cc1cccc(C)c1.Cc1ccccc1C(F)(F)F.Cc1nccn1C
InChIInChI=1S/C10H14O2.C9H12O2.C8H9ClO.C8H7F3.C8H9NO2.C8H10O.2C8H10.C7H14.C6H15N.C6H14.C5H8N2.C5H12.C4H11N.C3H9N/c1-7-4-9(6-11)5-10(12-3)8(7)2;1-7-3-4-8(6-10)5-9(7)11-2;1-2-6-5-7(9)3-4-8(6)10;1-6-4-2-3-5-7(6)8(9,10)11;1-2-7-3-5-8(6-4-7)9(10)11;1-7-2-4-8(6-9)5-3-7;1-7-4-3-5-8(2)6-7;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-4-5-6-7(2)3;1-5-6(2,3)4;1-5-6-3-4-7(5)2;1-5(2,3)4;1-4-5(2)3;1-4(2)3/h4-5,11H,6H2,1-3H3;3-5,10H,6H2,1-2H3;3-5,10H,2H2,1H3;2-5H,1H3;3-6H,2H2,1H3;2-5,9H,6H2,1H3;3-6H,1-2H3;3-7H,2H2,1H3;7H,2-6H2,1H3;4-6H2,1-3H3;5H2,1-4H3;3-4H,1-2H3;1-4H3;4H2,1-3H3;1-3H3
InChIKeyLSQNKBSVHPFXCB-UHFFFAOYSA-N
XLogP27.02
TPSA170.06 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001706.93
LogP ≤ 527.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-chloro-2-ethylphenol;N,N-dimethylbutan-1-amine;2,2-dimethylbutane;N,N-dimethylethanamine;1,2-dimethylimidazole;N,N-dimethylmethanamine;2,2-dimethylpropane;ethylbenzene;1-ethyl-4-nitrobenzene;(3-methoxy-4,5-dimethylphenyl)methanol;(3-methoxy-4-methylphenyl)methanol;methylcyclohexane;(4-methylphenyl)methanol;1-methyl-2-(trifluoromethyl)benzene;1,3-xylene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-ethylphenol;N,N-dimethylbutan-1-amine;2,2-dimethylbutane;N,N-dimethylethanamine;1,2-dimethylimidazole;N,N-dimethylmethanamine;2,2-dimethylpropane;ethylbenzene;1-ethyl-4-nitrobenzene;(3-methoxy-4,5-dimethylphenyl)methanol;(3-methoxy-4-methylphenyl)methanol;methylcyclohexane;(4-methylphenyl)methanol;1-methyl-2-(trifluoromethyl)benzene;1,3-xylene?
The IUPAC name of 4-chloro-2-ethylphenol;N,N-dimethylbutan-1-amine;2,2-dimethylbutane;N,N-dimethylethanamine;1,2-dimethylimidazole;N,N-dimethylmethanamine;2,2-dimethylpropane;ethylbenzene;1-ethyl-4-nitrobenzene;(3-methoxy-4,5-dimethylphenyl)methanol;(3-methoxy-4-methylphenyl)methanol;methylcyclohexane;(4-methylphenyl)methanol;1-methyl-2-(trifluoromethyl)benzene;1,3-xylene (CID 159445010) is 4-chloro-2-ethylphenol;N,N-dimethylbutan-1-amine;2,2-dimethylbutane;N,N-dimethylethanamine;1,2-dimethylimidazole;N,N-dimethylmethanamine;2,2-dimethylpropane;ethylbenzene;1-ethyl-4-nitrobenzene;(3-methoxy-4,5-dimethylphenyl)methanol;(3-methoxy-4-methylphenyl)methanol;methylcyclohexane;(4-methylphenyl)methanol;1-methyl-2-(trifluoromethyl)benzene;1,3-xylene.
What is the SMILES notation for 4-chloro-2-ethylphenol;N,N-dimethylbutan-1-amine;2,2-dimethylbutane;N,N-dimethylethanamine;1,2-dimethylimidazole;N,N-dimethylmethanamine;2,2-dimethylpropane;ethylbenzene;1-ethyl-4-nitrobenzene;(3-methoxy-4,5-dimethylphenyl)methanol;(3-methoxy-4-methylphenyl)methanol;methylcyclohexane;(4-methylphenyl)methanol;1-methyl-2-(trifluoromethyl)benzene;1,3-xylene?
The canonical SMILES for 4-chloro-2-ethylphenol;N,N-dimethylbutan-1-amine;2,2-dimethylbutane;N,N-dimethylethanamine;1,2-dimethylimidazole;N,N-dimethylmethanamine;2,2-dimethylpropane;ethylbenzene;1-ethyl-4-nitrobenzene;(3-methoxy-4,5-dimethylphenyl)methanol;(3-methoxy-4-methylphenyl)methanol;methylcyclohexane;(4-methylphenyl)methanol;1-methyl-2-(trifluoromethyl)benzene;1,3-xylene is CC(C)(C)C.CC1CCCCC1.CCC(C)(C)C.CCCCN(C)C.CCN(C)C.CCc1cc(Cl)ccc1O.CCc1ccc([N+](=O)[O-])cc1.CCc1ccccc1.CN(C)C.COc1cc(CO)cc(C)c1C.COc1cc(CO)ccc1C.Cc1ccc(CO)cc1.Cc1cccc(C)c1.Cc1ccccc1C(F)(F)F.Cc1nccn1C.
What is the InChIKey of 4-chloro-2-ethylphenol;N,N-dimethylbutan-1-amine;2,2-dimethylbutane;N,N-dimethylethanamine;1,2-dimethylimidazole;N,N-dimethylmethanamine;2,2-dimethylpropane;ethylbenzene;1-ethyl-4-nitrobenzene;(3-methoxy-4,5-dimethylphenyl)methanol;(3-methoxy-4-methylphenyl)methanol;methylcyclohexane;(4-methylphenyl)methanol;1-methyl-2-(trifluoromethyl)benzene;1,3-xylene?
The InChIKey is LSQNKBSVHPFXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2.C9H12O2.C8H9ClO.C8H7F3.C8H9NO2.C8H10O.2C8H10.C7H14.C6H15N.C6H14.C5H8N2.C5H12.C4H11N.C3H9N/c1-7-4-9(6-11)5-10(12-3)8(7)2;1-7-3-4-8(6-10)5-9(7)11-2;1-2-6-5-7(9)3-4-8(6)10;1-6-4-2-3-5-7(6)8(9,10)11;1-2-7-3-5-8(6-4-7)9(10)11;1-7-2-4-8(6-9)5-3-7;1-7-4-3-5-8(2)6-7;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-4-5-6-7(2)3;1-5-6(2,3)4;1-5-6-3-4-7(5)2;1-5(2,3)4;1-4-5(2)3;1-4(2)3/h4-5,11H,6H2,1-3H3;3-5,10H,6H2,1-2H3;3-5,10H,2H2,1H3;2-5H,1H3;3-6H,2H2,1H3;2-5,9H,6H2,1H3;3-6H,1-2H3;3-7H,2H2,1H3;7H,2-6H2,1H3;4-6H2,1-3H3;5H2,1-4H3;3-4H,1-2H3;1-4H3;4H2,1-3H3;1-3H3.
What are the key properties of 4-chloro-2-ethylphenol;N,N-dimethylbutan-1-amine;2,2-dimethylbutane;N,N-dimethylethanamine;1,2-dimethylimidazole;N,N-dimethylmethanamine;2,2-dimethylpropane;ethylbenzene;1-ethyl-4-nitrobenzene;(3-methoxy-4,5-dimethylphenyl)methanol;(3-methoxy-4-methylphenyl)methanol;methylcyclohexane;(4-methylphenyl)methanol;1-methyl-2-(trifluoromethyl)benzene;1,3-xylene?
4-chloro-2-ethylphenol;N,N-dimethylbutan-1-amine;2,2-dimethylbutane;N,N-dimethylethanamine;1,2-dimethylimidazole;N,N-dimethylmethanamine;2,2-dimethylpropane;ethylbenzene;1-ethyl-4-nitrobenzene;(3-methoxy-4,5-dimethylphenyl)methanol;(3-methoxy-4-methylphenyl)methanol;methylcyclohexane;(4-methylphenyl)methanol;1-methyl-2-(trifluoromethyl)benzene;1,3-xylene has a molecular weight of 1706.93 g/mol, XLogP of 27.02, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethylphenol;N,N-dimethylbutan-1-amine;2,2-dimethylbutane;N,N-dimethylethanamine;1,2-dimethylimidazole;N,N-dimethylmethanamine;2,2-dimethylpropane;ethylbenzene;1-ethyl-4-nitrobenzene;(3-methoxy-4,5-dimethylphenyl)methanol;(3-methoxy-4-methylphenyl)methanol;methylcyclohexane;(4-methylphenyl)methanol;1-methyl-2-(trifluoromethyl)benzene;1,3-xylene is sourced from PubChem (CID 159445010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).