3-amino-4-(cyclohexylamino)benzoic acid

C13H18N2O2 — CID 789800

IUPAC3-amino-4-(cyclohexylamino)benzoic acid
SMILESNc1cc(C(=O)O)ccc1NC1CCCCC1
InChIInChI=1S/C13H18N2O2/c14-11-8-9(13(16)17)6-7-12(11)15-10-4-2-1-3-5-10/h6-8,10,15H,1-5,14H2,(H,16,17)
InChIKeyUKGXJCYVYQRBSB-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.71
Rot. Bonds3

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

3-amino-4-(cyclohexylamino)benzoic acid (PubChem CID 789800) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-amino-4-(cyclohexylamino)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(cyclohexylamino)benzoic acid
PubChem CID789800
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-amino-4-(cyclohexylamino)benzoic acid
SMILESNc1cc(C(=O)O)ccc1NC1CCCCC1
InChIInChI=1S/C13H18N2O2/c14-11-8-9(13(16)17)6-7-12(11)15-10-4-2-1-3-5-10/h6-8,10,15H,1-5,14H2,(H,16,17)
InChIKeyUKGXJCYVYQRBSB-UHFFFAOYSA-N
XLogP2.71
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(cyclohexylamino)benzoic acid?
The IUPAC name of 3-amino-4-(cyclohexylamino)benzoic acid (CID 789800) is 3-amino-4-(cyclohexylamino)benzoic acid.
What is the SMILES notation for 3-amino-4-(cyclohexylamino)benzoic acid?
The canonical SMILES for 3-amino-4-(cyclohexylamino)benzoic acid is Nc1cc(C(=O)O)ccc1NC1CCCCC1.
What is the InChIKey of 3-amino-4-(cyclohexylamino)benzoic acid?
The InChIKey is UKGXJCYVYQRBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c14-11-8-9(13(16)17)6-7-12(11)15-10-4-2-1-3-5-10/h6-8,10,15H,1-5,14H2,(H,16,17).
What are the key properties of 3-amino-4-(cyclohexylamino)benzoic acid?
3-amino-4-(cyclohexylamino)benzoic acid has a molecular weight of 234.30 g/mol, XLogP of 2.71, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(cyclohexylamino)benzoic acid is sourced from PubChem (CID 789800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).