5-chloro-2-(5-hydroxypentylamino)benzoic acid

C12H16ClNO3 — CID 107317969

IUPAC5-chloro-2-(5-hydroxypentylamino)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1NCCCCCO
InChIInChI=1S/C12H16ClNO3/c13-9-4-5-11(10(8-9)12(16)17)14-6-2-1-3-7-15/h4-5,8,14-15H,1-3,6-7H2,(H,16,17)
InChIKeyKZJLAOLDNSIZDV-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.61
Rot. Bonds7

About 5-chloro-2-(5-hydroxypentylamino)benzoic acid

5-chloro-2-(5-hydroxypentylamino)benzoic acid (PubChem CID 107317969) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 5-chloro-2-(5-hydroxypentylamino)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(5-hydroxypentylamino)benzoic acid
PubChem CID107317969
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name5-chloro-2-(5-hydroxypentylamino)benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1NCCCCCO
InChIInChI=1S/C12H16ClNO3/c13-9-4-5-11(10(8-9)12(16)17)14-6-2-1-3-7-15/h4-5,8,14-15H,1-3,6-7H2,(H,16,17)
InChIKeyKZJLAOLDNSIZDV-UHFFFAOYSA-N
XLogP2.61
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[3-(2-hydroxyethoxy)propylamino]benzoic acid
CID 114171141
5-chloro-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 115520074
N-[4-chloro-2-(5-hydroxypentylamino)phenyl]acetamide
CID 111770376
5-(2-amino-4-chloroanilino)pentan-1-ol
CID 107316433
[4-chloro-2-(5-hydroxypentylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 111770354
4-chloro-2-(6-hydroxyhexoxy)benzoic acid
CID 104651474
5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
CID 168640956
methyl 5-chloro-2-(pentylamino)benzoate
CID 18803223
4-chloro-2-[3-(dimethylamino)propylamino]benzoic acid
CID 63081984
4-(6-hydroxyhexylamino)-3-methylbenzoic acid
CID 114009295
4-chloro-2-(5-methylhexylamino)benzoic acid
CID 113287884
3-(2-bromo-4-chloroanilino)propan-1-ol
CID 80979319

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(5-hydroxypentylamino)benzoic acid?
The IUPAC name of 5-chloro-2-(5-hydroxypentylamino)benzoic acid (CID 107317969) is 5-chloro-2-(5-hydroxypentylamino)benzoic acid.
What is the SMILES notation for 5-chloro-2-(5-hydroxypentylamino)benzoic acid?
The canonical SMILES for 5-chloro-2-(5-hydroxypentylamino)benzoic acid is O=C(O)c1cc(Cl)ccc1NCCCCCO.
What is the InChIKey of 5-chloro-2-(5-hydroxypentylamino)benzoic acid?
The InChIKey is KZJLAOLDNSIZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c13-9-4-5-11(10(8-9)12(16)17)14-6-2-1-3-7-15/h4-5,8,14-15H,1-3,6-7H2,(H,16,17).
What are the key properties of 5-chloro-2-(5-hydroxypentylamino)benzoic acid?
5-chloro-2-(5-hydroxypentylamino)benzoic acid has a molecular weight of 257.72 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(5-hydroxypentylamino)benzoic acid is sourced from PubChem (CID 107317969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).