4-amino-3-(cyclohexylmethylamino)benzoic acid

C14H20N2O2 — CID 82785208

IUPAC4-amino-3-(cyclohexylmethylamino)benzoic acid
SMILESNc1ccc(C(=O)O)cc1NCC1CCCCC1
InChIInChI=1S/C14H20N2O2/c15-12-7-6-11(14(17)18)8-13(12)16-9-10-4-2-1-3-5-10/h6-8,10,16H,1-5,9,15H2,(H,17,18)
InChIKeyRYFGRKWVMLSDBX-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.96
Rot. Bonds4

About 4-amino-3-(cyclohexylmethylamino)benzoic acid

4-amino-3-(cyclohexylmethylamino)benzoic acid (PubChem CID 82785208) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-amino-3-(cyclohexylmethylamino)benzoic acid.

Molecular Properties

Compound Name4-amino-3-(cyclohexylmethylamino)benzoic acid
PubChem CID82785208
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name4-amino-3-(cyclohexylmethylamino)benzoic acid
SMILESNc1ccc(C(=O)O)cc1NCC1CCCCC1
InChIInChI=1S/C14H20N2O2/c15-12-7-6-11(14(17)18)8-13(12)16-9-10-4-2-1-3-5-10/h6-8,10,16H,1-5,9,15H2,(H,17,18)
InChIKeyRYFGRKWVMLSDBX-UHFFFAOYSA-N
XLogP2.96
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.96
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-[(4-ethylcyclohexyl)methylamino]benzoic acid
CID 82784863
4-amino-3-(cyclobutylmethylamino)-N-methylbenzamide
CID 63357593
3-amino-4-(2-cyclohexylethylamino)benzoic acid
CID 54887730
4-(cyclohexylmethylamino)benzoic acid
CID 13273360
4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516574
4-amino-3-(cyclopentylmethoxy)benzoic acid
CID 61344123
4-chloro-3-(cyclohexylmethylamino)benzamide
CID 43679468
ethyl 3-amino-4-(cyclohexylmethylamino)benzoate
CID 61305342
4-amino-3-(1,4-dithian-2-ylmethylamino)benzoic acid
CID 113489573
4-amino-3-(2-cyclopentylethylamino)-N-ethylbenzamide
CID 63360616
4-amino-3-[(1-ethylpiperidin-4-yl)methylamino]-N-methylbenzamide
CID 63357311
3-amino-4-(oxan-2-ylmethylamino)benzoic acid
CID 55013425

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(cyclohexylmethylamino)benzoic acid?
The IUPAC name of 4-amino-3-(cyclohexylmethylamino)benzoic acid (CID 82785208) is 4-amino-3-(cyclohexylmethylamino)benzoic acid.
What is the SMILES notation for 4-amino-3-(cyclohexylmethylamino)benzoic acid?
The canonical SMILES for 4-amino-3-(cyclohexylmethylamino)benzoic acid is Nc1ccc(C(=O)O)cc1NCC1CCCCC1.
What is the InChIKey of 4-amino-3-(cyclohexylmethylamino)benzoic acid?
The InChIKey is RYFGRKWVMLSDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c15-12-7-6-11(14(17)18)8-13(12)16-9-10-4-2-1-3-5-10/h6-8,10,16H,1-5,9,15H2,(H,17,18).
What are the key properties of 4-amino-3-(cyclohexylmethylamino)benzoic acid?
4-amino-3-(cyclohexylmethylamino)benzoic acid has a molecular weight of 248.33 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(cyclohexylmethylamino)benzoic acid is sourced from PubChem (CID 82785208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).