2-chloro-4-[(3-methylcyclohexyl)methylamino]benzoic acid

C15H20ClNO2 — CID 114131828

IUPAC2-chloro-4-[(3-methylcyclohexyl)methylamino]benzoic acid
SMILESCC1CCCC(CNc2ccc(C(=O)O)c(Cl)c2)C1
InChIInChI=1S/C15H20ClNO2/c1-10-3-2-4-11(7-10)9-17-12-5-6-13(15(18)19)14(16)8-12/h5-6,8,10-11,17H,2-4,7,9H2,1H3,(H,18,19)
InChIKeyUYEZLLQYPZVAGV-UHFFFAOYSA-N
MW281.78 g/mol
LogP4.28
Rot. Bonds4

About 2-chloro-4-[(3-methylcyclohexyl)methylamino]benzoic acid

2-chloro-4-[(3-methylcyclohexyl)methylamino]benzoic acid (PubChem CID 114131828) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 2-chloro-4-[(3-methylcyclohexyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(3-methylcyclohexyl)methylamino]benzoic acid
PubChem CID114131828
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name2-chloro-4-[(3-methylcyclohexyl)methylamino]benzoic acid
SMILESCC1CCCC(CNc2ccc(C(=O)O)c(Cl)c2)C1
InChIInChI=1S/C15H20ClNO2/c1-10-3-2-4-11(7-10)9-17-12-5-6-13(15(18)19)14(16)8-12/h5-6,8,10-11,17H,2-4,7,9H2,1H3,(H,18,19)
InChIKeyUYEZLLQYPZVAGV-UHFFFAOYSA-N
XLogP4.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 106137645
2-chloro-4-[(2-methylcyclohexyl)methylamino]benzoic acid
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4-[(3-hydroxycyclohexyl)methylamino]-2-methylbenzoic acid
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2-chloro-4-[(4-methylcycloheptyl)amino]benzoic acid
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2-chloro-4-[(3-methylcyclopentyl)carbamoylamino]benzoic acid
CID 114548831
2-chloro-5-(piperidin-3-ylmethylamino)benzoic acid
CID 80554039
6-bromo-N-[(3-methylcyclohexyl)methyl]naphthalen-2-amine
CID 81260489
2-chloro-4-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 63830913
4-(cyclohexylmethylamino)-2-(trifluoromethyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3-methylcyclohexyl)methylamino]benzoic acid?
The IUPAC name of 2-chloro-4-[(3-methylcyclohexyl)methylamino]benzoic acid (CID 114131828) is 2-chloro-4-[(3-methylcyclohexyl)methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(3-methylcyclohexyl)methylamino]benzoic acid?
The canonical SMILES for 2-chloro-4-[(3-methylcyclohexyl)methylamino]benzoic acid is CC1CCCC(CNc2ccc(C(=O)O)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[(3-methylcyclohexyl)methylamino]benzoic acid?
The InChIKey is UYEZLLQYPZVAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-10-3-2-4-11(7-10)9-17-12-5-6-13(15(18)19)14(16)8-12/h5-6,8,10-11,17H,2-4,7,9H2,1H3,(H,18,19).
What are the key properties of 2-chloro-4-[(3-methylcyclohexyl)methylamino]benzoic acid?
2-chloro-4-[(3-methylcyclohexyl)methylamino]benzoic acid has a molecular weight of 281.78 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3-methylcyclohexyl)methylamino]benzoic acid is sourced from PubChem (CID 114131828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).