3-amino-4-[cyclohexyl(methyl)amino]benzoic acid

C14H20N2O2 — CID 54888169

IUPAC3-amino-4-[cyclohexyl(methyl)amino]benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1N)C1CCCCC1
InChIInChI=1S/C14H20N2O2/c1-16(11-5-3-2-4-6-11)13-8-7-10(14(17)18)9-12(13)15/h7-9,11H,2-6,15H2,1H3,(H,17,18)
InChIKeyCEKLGRFVGNJZBJ-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.74
Rot. Bonds3

About 3-amino-4-[cyclohexyl(methyl)amino]benzoic acid

3-amino-4-[cyclohexyl(methyl)amino]benzoic acid (PubChem CID 54888169) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-amino-4-[cyclohexyl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[cyclohexyl(methyl)amino]benzoic acid
PubChem CID54888169
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-amino-4-[cyclohexyl(methyl)amino]benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1N)C1CCCCC1
InChIInChI=1S/C14H20N2O2/c1-16(11-5-3-2-4-6-11)13-8-7-10(14(17)18)9-12(13)15/h7-9,11H,2-6,15H2,1H3,(H,17,18)
InChIKeyCEKLGRFVGNJZBJ-UHFFFAOYSA-N
XLogP2.74
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.74
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

3-amino-4-[cyclopropyl(methyl)amino]benzamide
CID 43448462
3-[cycloheptyl(methyl)amino]-4-nitrobenzoic acid
CID 82769878
3-[cycloheptyl(methyl)amino]benzoic acid
CID 102822720
3-amino-4-[ethyl(methyl)amino]benzoic acid
CID 60990166
methyl 4-amino-3-[cycloheptyl(methyl)amino]benzoate
CID 82785545
3-amino-4-[(2,2-dimethylcyclopentanecarbonyl)-methylamino]benzoic acid
CID 107174912
3-amino-4-[(1-ethylpiperidin-4-yl)-methylamino]-N-methylbenzamide
CID 82991708
3-amino-N-methyl-4-[methyl(oxan-4-yl)amino]benzamide
CID 82989264
2-amino-3-[cyclohexyl(methyl)amino]benzoic acid
CID 113332437
3-amino-4-[cyclopropylmethyl(propan-2-yl)amino]benzoic acid
CID 55000222
3-amino-4-[2,2-dimethylpropanoyl(methyl)amino]benzoic acid
CID 63117218
2-N-cyclopentyl-2-N-methylbenzene-1,2-diamine
CID 43266943

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[cyclohexyl(methyl)amino]benzoic acid?
The IUPAC name of 3-amino-4-[cyclohexyl(methyl)amino]benzoic acid (CID 54888169) is 3-amino-4-[cyclohexyl(methyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[cyclohexyl(methyl)amino]benzoic acid?
The canonical SMILES for 3-amino-4-[cyclohexyl(methyl)amino]benzoic acid is CN(c1ccc(C(=O)O)cc1N)C1CCCCC1.
What is the InChIKey of 3-amino-4-[cyclohexyl(methyl)amino]benzoic acid?
The InChIKey is CEKLGRFVGNJZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-16(11-5-3-2-4-6-11)13-8-7-10(14(17)18)9-12(13)15/h7-9,11H,2-6,15H2,1H3,(H,17,18).
What are the key properties of 3-amino-4-[cyclohexyl(methyl)amino]benzoic acid?
3-amino-4-[cyclohexyl(methyl)amino]benzoic acid has a molecular weight of 248.33 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[cyclohexyl(methyl)amino]benzoic acid is sourced from PubChem (CID 54888169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).