2-[4-[(4-hydroxypentylamino)methyl]phenyl]acetic acid

C14H21NO3 — CID 114148480

IUPAC2-[4-[(4-hydroxypentylamino)methyl]phenyl]acetic acid
SMILESCC(O)CCCNCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-11(16)3-2-8-15-10-13-6-4-12(5-7-13)9-14(17)18/h4-7,11,15-16H,2-3,8-10H2,1H3,(H,17,18)
InChIKeyAWTKOOOVHGPRCC-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.56
Rot. Bonds8

About 2-[4-[(4-hydroxypentylamino)methyl]phenyl]acetic acid

2-[4-[(4-hydroxypentylamino)methyl]phenyl]acetic acid (PubChem CID 114148480) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[4-[(4-hydroxypentylamino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-hydroxypentylamino)methyl]phenyl]acetic acid
PubChem CID114148480
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-[4-[(4-hydroxypentylamino)methyl]phenyl]acetic acid
SMILESCC(O)CCCNCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-11(16)3-2-8-15-10-13-6-4-12(5-7-13)9-14(17)18/h4-7,11,15-16H,2-3,8-10H2,1H3,(H,17,18)
InChIKeyAWTKOOOVHGPRCC-UHFFFAOYSA-N
XLogP1.56
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 ≤ 51.56
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-[(4-fluorophenyl)methylamino]pentan-2-ol
CID 107267828
2-[4-[(3-aminopropylamino)methyl]phenyl]acetic acid
CID 103248106
2-[4-(propylaminomethyl)phenyl]acetic acid
CID 103235096
2-[4-[(2-hydroxypentylamino)methyl]phenyl]acetic acid
CID 103268434
2-[4-[[(4-ethoxy-4-oxobutyl)amino]methyl]phenyl]acetic acid
CID 103252914
5-[(2-ethylphenyl)methylamino]pentan-2-ol
CID 106122637
2-[4-[(2-phenylethylamino)methyl]phenyl]acetic acid
CID 103234125
4-fluoro-3-[(4-hydroxypentylamino)methyl]benzoic acid
CID 114148481
2-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]acetic acid
CID 103268485
5-[(4-imidazol-1-ylphenyl)methylamino]pentan-2-ol
CID 107267783
2-[4-[(5-methylhexan-2-ylamino)methyl]phenyl]acetic acid
CID 103252197
2-[4-[[[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]phenyl]acetic acid
CID 103263785

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-hydroxypentylamino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(4-hydroxypentylamino)methyl]phenyl]acetic acid (CID 114148480) is 2-[4-[(4-hydroxypentylamino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(4-hydroxypentylamino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(4-hydroxypentylamino)methyl]phenyl]acetic acid is CC(O)CCCNCc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[(4-hydroxypentylamino)methyl]phenyl]acetic acid?
The InChIKey is AWTKOOOVHGPRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-11(16)3-2-8-15-10-13-6-4-12(5-7-13)9-14(17)18/h4-7,11,15-16H,2-3,8-10H2,1H3,(H,17,18).
What are the key properties of 2-[4-[(4-hydroxypentylamino)methyl]phenyl]acetic acid?
2-[4-[(4-hydroxypentylamino)methyl]phenyl]acetic acid has a molecular weight of 251.33 g/mol, XLogP of 1.56, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-hydroxypentylamino)methyl]phenyl]acetic acid is sourced from PubChem (CID 114148480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).