3-[[4-(hydroxymethyl)phenyl]methylamino]butanoic acid

C12H17NO3 — CID 107230789

IUPAC3-[[4-(hydroxymethyl)phenyl]methylamino]butanoic acid
SMILESCC(CC(=O)O)NCc1ccc(CO)cc1
InChIInChI=1S/C12H17NO3/c1-9(6-12(15)16)13-7-10-2-4-11(8-14)5-3-10/h2-5,9,13-14H,6-8H2,1H3,(H,15,16)
InChIKeyJNWKBSCRAMLVPW-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.13
Rot. Bonds6

About 3-[[4-(hydroxymethyl)phenyl]methylamino]butanoic acid

3-[[4-(hydroxymethyl)phenyl]methylamino]butanoic acid (PubChem CID 107230789) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-[[4-(hydroxymethyl)phenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name3-[[4-(hydroxymethyl)phenyl]methylamino]butanoic acid
PubChem CID107230789
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-[[4-(hydroxymethyl)phenyl]methylamino]butanoic acid
SMILESCC(CC(=O)O)NCc1ccc(CO)cc1
InChIInChI=1S/C12H17NO3/c1-9(6-12(15)16)13-7-10-2-4-11(8-14)5-3-10/h2-5,9,13-14H,6-8H2,1H3,(H,15,16)
InChIKeyJNWKBSCRAMLVPW-UHFFFAOYSA-N
XLogP1.13
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[(4-fluorophenyl)methylamino]butanoic acid
CID 69228997
3-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid
CID 107230406
3-[[2-(benzylamino)-2-oxoethyl]amino]butanoic acid
CID 54881576
methyl 3-(benzylamino)butanoate
CID 13416927
5-(benzylamino)hexan-3-one
CID 10998159
4-[[(4-methoxy-4-oxobutan-2-yl)amino]methyl]benzoic acid
CID 114283698
2-[4-[(5-methylhexan-2-ylamino)methyl]phenyl]acetic acid
CID 103252197
(3S)-3-[4-(hydroxymethyl)phenoxy]butanoic acid
CID 103547969
(3R,4R)-3-(benzylamino)-4-hydroxypentanoic acid
CID 141366612
2-[[4-(hydroxymethyl)phenyl]methylamino]-3-methoxypropanoic acid
CID 107232541
3-(thiophen-2-ylmethylamino)butanoic acid
CID 43536918
methyl (3S)-3-[(4-methoxyphenyl)methylamino]butanoate
CID 93105717

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(hydroxymethyl)phenyl]methylamino]butanoic acid?
The IUPAC name of 3-[[4-(hydroxymethyl)phenyl]methylamino]butanoic acid (CID 107230789) is 3-[[4-(hydroxymethyl)phenyl]methylamino]butanoic acid.
What is the SMILES notation for 3-[[4-(hydroxymethyl)phenyl]methylamino]butanoic acid?
The canonical SMILES for 3-[[4-(hydroxymethyl)phenyl]methylamino]butanoic acid is CC(CC(=O)O)NCc1ccc(CO)cc1.
What is the InChIKey of 3-[[4-(hydroxymethyl)phenyl]methylamino]butanoic acid?
The InChIKey is JNWKBSCRAMLVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-9(6-12(15)16)13-7-10-2-4-11(8-14)5-3-10/h2-5,9,13-14H,6-8H2,1H3,(H,15,16).
What are the key properties of 3-[[4-(hydroxymethyl)phenyl]methylamino]butanoic acid?
3-[[4-(hydroxymethyl)phenyl]methylamino]butanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(hydroxymethyl)phenyl]methylamino]butanoic acid is sourced from PubChem (CID 107230789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).