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

C12H17NO3 — CID 107230565

IUPAC4-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid
SMILESO=C(O)CCCNCc1cccc(CO)c1
InChIInChI=1S/C12H17NO3/c14-9-11-4-1-3-10(7-11)8-13-6-2-5-12(15)16/h1,3-4,7,13-14H,2,5-6,8-9H2,(H,15,16)
InChIKeyJWSJENPAUTVEHE-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.13
Rot. Bonds7

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

4-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid (PubChem CID 107230565) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 4-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid
PubChem CID107230565
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name4-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid
SMILESO=C(O)CCCNCc1cccc(CO)c1
InChIInChI=1S/C12H17NO3/c14-9-11-4-1-3-10(7-11)8-13-6-2-5-12(15)16/h1,3-4,7,13-14H,2,5-6,8-9H2,(H,15,16)
InChIKeyJWSJENPAUTVEHE-UHFFFAOYSA-N
XLogP1.13
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(3-bromophenyl)methylamino]butanoic acid
CID 18072613
4-[(3-phenoxyphenyl)methylamino]butanoic acid
CID 60782758
[3-[(4-phenylbutylamino)methyl]phenyl]methanol
CID 107230381
4-[3-(hydroxymethyl)phenyl]butanoic acid
CID 123133673
[3-[(3-ethylsulfonylpropylamino)methyl]phenyl]methanol
CID 107230636
4-[3-[(benzylamino)methyl]phenyl]butanoic acid
CID 70047814
7-[3-(hydroxymethyl)phenyl]heptanoic acid
CID 174451541
4-[[3-(cyanomethoxy)phenyl]methylamino]butanoic acid
CID 54920383
4-[(3-bromo-4-chlorophenyl)methylamino]butanoic acid
CID 83230166
4-[(4-bromo-3-methylphenyl)methylamino]butanoic acid
CID 66475053
3-[(3-carbamoylphenyl)methylamino]propanoic acid
CID 43466251
4-[(4-tert-butylphenyl)methylamino]butanoic acid
CID 16770044

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid?
The IUPAC name of 4-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid (CID 107230565) is 4-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid.
What is the SMILES notation for 4-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid?
The canonical SMILES for 4-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid is O=C(O)CCCNCc1cccc(CO)c1.
What is the InChIKey of 4-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid?
The InChIKey is JWSJENPAUTVEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c14-9-11-4-1-3-10(7-11)8-13-6-2-5-12(15)16/h1,3-4,7,13-14H,2,5-6,8-9H2,(H,15,16).
What are the key properties of 4-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid?
4-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid is sourced from PubChem (CID 107230565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).