3-amino-4-(2-cyclohexylethylamino)benzoic acid

C15H22N2O2 — CID 54887730

IUPAC3-amino-4-(2-cyclohexylethylamino)benzoic acid
SMILESNc1cc(C(=O)O)ccc1NCCC1CCCCC1
InChIInChI=1S/C15H22N2O2/c16-13-10-12(15(18)19)6-7-14(13)17-9-8-11-4-2-1-3-5-11/h6-7,10-11,17H,1-5,8-9,16H2,(H,18,19)
InChIKeyRDKZFIBFCYPJFU-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.35
Rot. Bonds5

About 3-amino-4-(2-cyclohexylethylamino)benzoic acid

3-amino-4-(2-cyclohexylethylamino)benzoic acid (PubChem CID 54887730) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-amino-4-(2-cyclohexylethylamino)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(2-cyclohexylethylamino)benzoic acid
PubChem CID54887730
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3-amino-4-(2-cyclohexylethylamino)benzoic acid
SMILESNc1cc(C(=O)O)ccc1NCCC1CCCCC1
InChIInChI=1S/C15H22N2O2/c16-13-10-12(15(18)19)6-7-14(13)17-9-8-11-4-2-1-3-5-11/h6-7,10-11,17H,1-5,8-9,16H2,(H,18,19)
InChIKeyRDKZFIBFCYPJFU-UHFFFAOYSA-N
XLogP3.35
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.35
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

3-amino-4-(2-cyclopentyloxyethylamino)benzoic acid
CID 63834095
4-amino-3-(cyclohexylmethylamino)benzoic acid
CID 82785208
3-amino-4-(2-cyclopropylethylamino)-N-methylbenzamide
CID 83000366
4-(2-cyclohexylethylamino)-3-nitrobenzoic acid
CID 63538491
3-amino-4-(cyclooctylamino)benzoic acid
CID 54887805
3-(2-cyclohexylethylamino)-4-nitrobenzoic acid
CID 82770375
4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516574
3-amino-4-(oxan-2-ylmethylamino)benzoic acid
CID 55013425
3-(2-cyclopentylethylamino)-4-nitrobenzoic acid
CID 82784160
4-amino-3-(2-cyclopentylethylamino)-N-ethylbenzamide
CID 63360616
3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid
CID 54888280
3-amino-4-(cyclohexylsulfonylamino)benzoic acid
CID 63117178

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-cyclohexylethylamino)benzoic acid?
The IUPAC name of 3-amino-4-(2-cyclohexylethylamino)benzoic acid (CID 54887730) is 3-amino-4-(2-cyclohexylethylamino)benzoic acid.
What is the SMILES notation for 3-amino-4-(2-cyclohexylethylamino)benzoic acid?
The canonical SMILES for 3-amino-4-(2-cyclohexylethylamino)benzoic acid is Nc1cc(C(=O)O)ccc1NCCC1CCCCC1.
What is the InChIKey of 3-amino-4-(2-cyclohexylethylamino)benzoic acid?
The InChIKey is RDKZFIBFCYPJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c16-13-10-12(15(18)19)6-7-14(13)17-9-8-11-4-2-1-3-5-11/h6-7,10-11,17H,1-5,8-9,16H2,(H,18,19).
What are the key properties of 3-amino-4-(2-cyclohexylethylamino)benzoic acid?
3-amino-4-(2-cyclohexylethylamino)benzoic acid has a molecular weight of 262.35 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-cyclohexylethylamino)benzoic acid is sourced from PubChem (CID 54887730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).