3-[(3-hydroxypentylamino)methyl]benzoic acid

C13H19NO3 — CID 103267667

IUPAC3-[(3-hydroxypentylamino)methyl]benzoic acid
SMILESCCC(O)CCNCc1cccc(C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-2-12(15)6-7-14-9-10-4-3-5-11(8-10)13(16)17/h3-5,8,12,14-15H,2,6-7,9H2,1H3,(H,16,17)
InChIKeyGISWKMIIRKXXFK-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.64
Rot. Bonds7

About 3-[(3-hydroxypentylamino)methyl]benzoic acid

3-[(3-hydroxypentylamino)methyl]benzoic acid (PubChem CID 103267667) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[(3-hydroxypentylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-hydroxypentylamino)methyl]benzoic acid
PubChem CID103267667
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-[(3-hydroxypentylamino)methyl]benzoic acid
SMILESCCC(O)CCNCc1cccc(C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-2-12(15)6-7-14-9-10-4-3-5-11(8-10)13(16)17/h3-5,8,12,14-15H,2,6-7,9H2,1H3,(H,16,17)
InChIKeyGISWKMIIRKXXFK-UHFFFAOYSA-N
XLogP1.64
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.64
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

3-(3-hydroxypentyl)benzoic acid
CID 174536442
3-[(2,2-difluoroethylamino)methyl]benzoic acid
CID 103260425
3-[[(3-hydroxy-3-naphthalen-2-ylpropyl)amino]methyl]benzoic acid
CID 143793936
3-[(2-tert-butylsulfanylethylamino)methyl]benzoic acid
CID 122032063
3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
CID 122033043
3-[(but-3-ynylamino)methyl]benzoic acid
CID 103251109
3-[[(3-hydroxy-4-methylpentyl)amino]methyl]benzamide
CID 111468183
3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid
CID 84761697
3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid
CID 115221812
3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845585
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
3-[(propylcarbamoylamino)methyl]benzoic acid
CID 60895496

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxypentylamino)methyl]benzoic acid?
The IUPAC name of 3-[(3-hydroxypentylamino)methyl]benzoic acid (CID 103267667) is 3-[(3-hydroxypentylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(3-hydroxypentylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(3-hydroxypentylamino)methyl]benzoic acid is CCC(O)CCNCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3-hydroxypentylamino)methyl]benzoic acid?
The InChIKey is GISWKMIIRKXXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-12(15)6-7-14-9-10-4-3-5-11(8-10)13(16)17/h3-5,8,12,14-15H,2,6-7,9H2,1H3,(H,16,17).
What are the key properties of 3-[(3-hydroxypentylamino)methyl]benzoic acid?
3-[(3-hydroxypentylamino)methyl]benzoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.64, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxypentylamino)methyl]benzoic acid is sourced from PubChem (CID 103267667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).