4-(cyclohexylamino)-2-pentylbenzoic acid

C18H27NO2 — CID 175412341

IUPAC4-(cyclohexylamino)-2-pentylbenzoic acid
SMILESCCCCCc1cc(NC2CCCCC2)ccc1C(=O)O
InChIInChI=1S/C18H27NO2/c1-2-3-5-8-14-13-16(11-12-17(14)18(20)21)19-15-9-6-4-7-10-15/h11-13,15,19H,2-10H2,1H3,(H,20,21)
InChIKeyXLTNEWMTOMUXFZ-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.86
Rot. Bonds7

About 4-(cyclohexylamino)-2-pentylbenzoic acid

4-(cyclohexylamino)-2-pentylbenzoic acid (PubChem CID 175412341) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 4-(cyclohexylamino)-2-pentylbenzoic acid.

Molecular Properties

Compound Name4-(cyclohexylamino)-2-pentylbenzoic acid
PubChem CID175412341
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name4-(cyclohexylamino)-2-pentylbenzoic acid
SMILESCCCCCc1cc(NC2CCCCC2)ccc1C(=O)O
InChIInChI=1S/C18H27NO2/c1-2-3-5-8-14-13-16(11-12-17(14)18(20)21)19-15-9-6-4-7-10-15/h11-13,15,19H,2-10H2,1H3,(H,20,21)
InChIKeyXLTNEWMTOMUXFZ-UHFFFAOYSA-N
XLogP4.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-heptadecylterephthalic acid
CID 19597057
5-(cyclohexylamino)-2-methylbenzoic acid
CID 82932718
4-hydroxy-2-octadecylbenzoic acid
CID 23112599
4-hydroxy-2-pentadecylbenzoic acid
CID 69021357
4-methyl-2-tetradecylbenzoic acid
CID 174671102
2-hexyl-4-methylbenzoic acid
CID 67543918
4-(cycloheptylamino)-2-methoxybenzoic acid
CID 107209609
4-(cyclohexylamino)-2-(trifluoromethyl)benzoic acid
CID 62711963
2-heptyl-4-methoxybenzoic acid
CID 174870119
4-amino-2-hexadecylbenzoic acid
CID 167455079
2-chloro-5-(cyclohexylamino)benzoic acid
CID 43736277
2-amino-5-(cyclooctylamino)benzoic acid
CID 60989029

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-2-pentylbenzoic acid?
The IUPAC name of 4-(cyclohexylamino)-2-pentylbenzoic acid (CID 175412341) is 4-(cyclohexylamino)-2-pentylbenzoic acid.
What is the SMILES notation for 4-(cyclohexylamino)-2-pentylbenzoic acid?
The canonical SMILES for 4-(cyclohexylamino)-2-pentylbenzoic acid is CCCCCc1cc(NC2CCCCC2)ccc1C(=O)O.
What is the InChIKey of 4-(cyclohexylamino)-2-pentylbenzoic acid?
The InChIKey is XLTNEWMTOMUXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-2-3-5-8-14-13-16(11-12-17(14)18(20)21)19-15-9-6-4-7-10-15/h11-13,15,19H,2-10H2,1H3,(H,20,21).
What are the key properties of 4-(cyclohexylamino)-2-pentylbenzoic acid?
4-(cyclohexylamino)-2-pentylbenzoic acid has a molecular weight of 289.42 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-2-pentylbenzoic acid is sourced from PubChem (CID 175412341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).