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

C16H24N2O2 — CID 104500356

IUPAC2-amino-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid
SMILESCCC1CCC(N(C)c2ccc(C(=O)O)c(N)c2)CC1
InChIInChI=1S/C16H24N2O2/c1-3-11-4-6-12(7-5-11)18(2)13-8-9-14(16(19)20)15(17)10-13/h8-12H,3-7,17H2,1-2H3,(H,19,20)
InChIKeyNSLOJJKSZVIUMG-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.37
Rot. Bonds4

About 2-amino-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid

2-amino-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid (PubChem CID 104500356) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-amino-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid
PubChem CID104500356
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-amino-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid
SMILESCCC1CCC(N(C)c2ccc(C(=O)O)c(N)c2)CC1
InChIInChI=1S/C16H24N2O2/c1-3-11-4-6-12(7-5-11)18(2)13-8-9-14(16(19)20)15(17)10-13/h8-12H,3-7,17H2,1-2H3,(H,19,20)
InChIKeyNSLOJJKSZVIUMG-UHFFFAOYSA-N
XLogP3.37
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[cyclopropyl(ethyl)amino]benzoic acid
CID 104500225
2-amino-4-[cyclopropyl(propyl)amino]benzoic acid
CID 104500233
2-amino-4-[bis(cyclopropylmethyl)amino]benzoic acid
CID 113419827
2-amino-4-[cyclopentyl(ethyl)amino]benzoic acid
CID 113419729
2-amino-4-[cyclohexylmethyl(methyl)amino]benzoic acid
CID 113419748
2-amino-4-[cyclopropyl(2-hydroxyethyl)amino]benzoic acid
CID 104500447
4-N-(4-ethylcyclohexyl)-4-N-methyl-2-propan-2-yloxybenzene-1,4-diamine
CID 83004693
2-amino-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid
CID 113419723
2-amino-4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]benzoic acid
CID 104500358
2-amino-4-[cyclopentyl(3-methylbutyl)amino]benzoic acid
CID 104500779
4-amino-2-(4-ethylcyclohexyl)oxybenzoic acid
CID 106954895
2-amino-4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzoic acid
CID 104500754

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid?
The IUPAC name of 2-amino-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid (CID 104500356) is 2-amino-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid.
What is the SMILES notation for 2-amino-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid?
The canonical SMILES for 2-amino-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid is CCC1CCC(N(C)c2ccc(C(=O)O)c(N)c2)CC1.
What is the InChIKey of 2-amino-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid?
The InChIKey is NSLOJJKSZVIUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-11-4-6-12(7-5-11)18(2)13-8-9-14(16(19)20)15(17)10-13/h8-12H,3-7,17H2,1-2H3,(H,19,20).
What are the key properties of 2-amino-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid?
2-amino-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid has a molecular weight of 276.38 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid is sourced from PubChem (CID 104500356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).