4-(6-hydroxyhexylamino)-3-methylbenzoic acid

C14H21NO3 — CID 114009295

IUPAC4-(6-hydroxyhexylamino)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCCCCCCO
InChIInChI=1S/C14H21NO3/c1-11-10-12(14(17)18)6-7-13(11)15-8-4-2-3-5-9-16/h6-7,10,15-16H,2-5,8-9H2,1H3,(H,17,18)
InChIKeyHXDCEFCEXAKSLW-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.66
Rot. Bonds8

About 4-(6-hydroxyhexylamino)-3-methylbenzoic acid

4-(6-hydroxyhexylamino)-3-methylbenzoic acid (PubChem CID 114009295) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-(6-hydroxyhexylamino)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(6-hydroxyhexylamino)-3-methylbenzoic acid
PubChem CID114009295
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-(6-hydroxyhexylamino)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCCCCCCO
InChIInChI=1S/C14H21NO3/c1-11-10-12(14(17)18)6-7-13(11)15-8-4-2-3-5-9-16/h6-7,10,15-16H,2-5,8-9H2,1H3,(H,17,18)
InChIKeyHXDCEFCEXAKSLW-UHFFFAOYSA-N
XLogP2.66
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.66
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

[4-(5-hydroxypentylamino)-3-methylphenyl]-pyrrolidin-1-ylmethanone
CID 111770378
4-(hex-5-ynylamino)-3-methylbenzoic acid
CID 106213810
4-(3-ethoxypropylamino)-3-methylbenzoic acid
CID 62709939
4-(hexadec-4-enylamino)-3-methylbenzoic acid
CID 54038503
4-[[(E)-hexadec-4-enyl]amino]-3-methylbenzoic acid
CID 20536479
3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 63227444
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
4-[(4-hydroxy-2,2-dimethylbutyl)amino]-3-methylbenzoic acid
CID 106148767
3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid
CID 107316564
4-(heptylamino)-3-methylbenzamide
CID 43706885
3-methyl-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 62710111
4-(2,2-dimethylbutylamino)-3-methylbenzoic acid
CID 103462028

Frequently Asked Questions

What is the IUPAC name of 4-(6-hydroxyhexylamino)-3-methylbenzoic acid?
The IUPAC name of 4-(6-hydroxyhexylamino)-3-methylbenzoic acid (CID 114009295) is 4-(6-hydroxyhexylamino)-3-methylbenzoic acid.
What is the SMILES notation for 4-(6-hydroxyhexylamino)-3-methylbenzoic acid?
The canonical SMILES for 4-(6-hydroxyhexylamino)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NCCCCCCO.
What is the InChIKey of 4-(6-hydroxyhexylamino)-3-methylbenzoic acid?
The InChIKey is HXDCEFCEXAKSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-11-10-12(14(17)18)6-7-13(11)15-8-4-2-3-5-9-16/h6-7,10,15-16H,2-5,8-9H2,1H3,(H,17,18).
What are the key properties of 4-(6-hydroxyhexylamino)-3-methylbenzoic acid?
4-(6-hydroxyhexylamino)-3-methylbenzoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-hydroxyhexylamino)-3-methylbenzoic acid is sourced from PubChem (CID 114009295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).