4-amino-3-[(4-ethylcyclohexyl)methylamino]benzoic acid

C16H24N2O2 — CID 82784863

IUPAC4-amino-3-[(4-ethylcyclohexyl)methylamino]benzoic acid
SMILESCCC1CCC(CNc2cc(C(=O)O)ccc2N)CC1
InChIInChI=1S/C16H24N2O2/c1-2-11-3-5-12(6-4-11)10-18-15-9-13(16(19)20)7-8-14(15)17/h7-9,11-12,18H,2-6,10,17H2,1H3,(H,19,20)
InChIKeyQAVJTSTXUBPCPC-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.60
Rot. Bonds5

About 4-amino-3-[(4-ethylcyclohexyl)methylamino]benzoic acid

4-amino-3-[(4-ethylcyclohexyl)methylamino]benzoic acid (PubChem CID 82784863) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-amino-3-[(4-ethylcyclohexyl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-amino-3-[(4-ethylcyclohexyl)methylamino]benzoic acid
PubChem CID82784863
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name4-amino-3-[(4-ethylcyclohexyl)methylamino]benzoic acid
SMILESCCC1CCC(CNc2cc(C(=O)O)ccc2N)CC1
InChIInChI=1S/C16H24N2O2/c1-2-11-3-5-12(6-4-11)10-18-15-9-13(16(19)20)7-8-14(15)17/h7-9,11-12,18H,2-6,10,17H2,1H3,(H,19,20)
InChIKeyQAVJTSTXUBPCPC-UHFFFAOYSA-N
XLogP3.60
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-(cyclohexylmethylamino)benzoic acid
CID 82785208
4-amino-3-(cyclobutylmethylamino)-N-methylbenzamide
CID 63357593
4-amino-3-[(1-ethylpiperidin-4-yl)methylamino]-N-methylbenzamide
CID 63357311
4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516574
4-amino-N,N-dimethyl-3-[(3-methylcyclopentyl)methylamino]benzamide
CID 107411309
4-amino-3-[(4-ethylcyclohexyl)amino]-N-methylbenzamide
CID 63357473
4-amino-3-(2-methylbutan-2-ylamino)benzoic acid
CID 82791345
4-[(4-ethylcyclohexyl)methylamino]-3,5-difluorobenzoic acid
CID 63537188
4-amino-N-[(4-ethylcyclohexyl)methyl]-3-hydroxybenzamide
CID 107074297
4-amino-3-(1,4-dithian-2-ylmethylamino)benzoic acid
CID 113489573
2-[(2-amino-5-methoxycarbonylanilino)methyl]azetidine-1-carboxylic acid
CID 175243107
4-[(2-amino-5-methylanilino)methyl]cyclohexan-1-ol
CID 106120121

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(4-ethylcyclohexyl)methylamino]benzoic acid?
The IUPAC name of 4-amino-3-[(4-ethylcyclohexyl)methylamino]benzoic acid (CID 82784863) is 4-amino-3-[(4-ethylcyclohexyl)methylamino]benzoic acid.
What is the SMILES notation for 4-amino-3-[(4-ethylcyclohexyl)methylamino]benzoic acid?
The canonical SMILES for 4-amino-3-[(4-ethylcyclohexyl)methylamino]benzoic acid is CCC1CCC(CNc2cc(C(=O)O)ccc2N)CC1.
What is the InChIKey of 4-amino-3-[(4-ethylcyclohexyl)methylamino]benzoic acid?
The InChIKey is QAVJTSTXUBPCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-2-11-3-5-12(6-4-11)10-18-15-9-13(16(19)20)7-8-14(15)17/h7-9,11-12,18H,2-6,10,17H2,1H3,(H,19,20).
What are the key properties of 4-amino-3-[(4-ethylcyclohexyl)methylamino]benzoic acid?
4-amino-3-[(4-ethylcyclohexyl)methylamino]benzoic acid has a molecular weight of 276.38 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(4-ethylcyclohexyl)methylamino]benzoic acid is sourced from PubChem (CID 82784863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).