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

C12H17NO3 — CID 107230406

IUPAC3-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid
SMILESCC(CC(=O)O)NCc1cccc(CO)c1
InChIInChI=1S/C12H17NO3/c1-9(5-12(15)16)13-7-10-3-2-4-11(6-10)8-14/h2-4,6,9,13-14H,5,7-8H2,1H3,(H,15,16)
InChIKeyYACDQYRELNVCRA-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.13
Rot. Bonds6

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

3-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid (PubChem CID 107230406) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name3-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid
PubChem CID107230406
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid
SMILESCC(CC(=O)O)NCc1cccc(CO)c1
InChIInChI=1S/C12H17NO3/c1-9(5-12(15)16)13-7-10-3-2-4-11(6-10)8-14/h2-4,6,9,13-14H,5,7-8H2,1H3,(H,15,16)
InChIKeyYACDQYRELNVCRA-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

3-[[4-(hydroxymethyl)phenyl]methylamino]butanoic acid
CID 107230789
[3-[(butan-2-ylamino)methyl]phenyl]methanol
CID 115717741
[3-[[[(2S)-1-(diethylamino)propan-2-yl]amino]methyl]phenyl]methanol
CID 125443275
(3S)-3-[(4-fluorophenyl)methylamino]butanoic acid
CID 69228997
[3-[[1-(4-methoxyphenyl)propan-2-ylamino]methyl]phenyl]methanol
CID 103781729
3-[[2-(benzylamino)-2-oxoethyl]amino]butanoic acid
CID 54881576
N-[(2R)-2-[[3-(hydroxymethyl)phenyl]methylamino]propyl]cyclopropanesulfonamide
CID 125435236
propan-2-yl 2-[[3-(hydroxymethyl)phenyl]methylamino]acetate
CID 107230734
methyl 3-[[3-(hydroxymethyl)phenyl]methylamino]-2-methylpropanoate
CID 107230736
2-acetamido-N-[[3-(hydroxymethyl)phenyl]methyl]propanamide
CID 55205235
5-(benzylamino)hexan-3-one
CID 10998159
methyl 3-(benzylamino)butanoate
CID 13416927

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid?
The IUPAC name of 3-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid (CID 107230406) is 3-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid.
What is the SMILES notation for 3-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid?
The canonical SMILES for 3-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid is CC(CC(=O)O)NCc1cccc(CO)c1.
What is the InChIKey of 3-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid?
The InChIKey is YACDQYRELNVCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-9(5-12(15)16)13-7-10-3-2-4-11(6-10)8-14/h2-4,6,9,13-14H,5,7-8H2,1H3,(H,15,16).
What are the key properties of 3-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid?
3-[[3-(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-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid is sourced from PubChem (CID 107230406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).