4-[(4-hydroxyphenyl)methyl-methylamino]butanoic acid

C12H17NO3 — CID 65068076

IUPAC4-[(4-hydroxyphenyl)methyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)Cc1ccc(O)cc1
InChIInChI=1S/C12H17NO3/c1-13(8-2-3-12(15)16)9-10-4-6-11(14)7-5-10/h4-7,14H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyRYDIDSWKPVMDOF-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.69
Rot. Bonds6

About 4-[(4-hydroxyphenyl)methyl-methylamino]butanoic acid

4-[(4-hydroxyphenyl)methyl-methylamino]butanoic acid (PubChem CID 65068076) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 4-[(4-hydroxyphenyl)methyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-hydroxyphenyl)methyl-methylamino]butanoic acid
PubChem CID65068076
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name4-[(4-hydroxyphenyl)methyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)Cc1ccc(O)cc1
InChIInChI=1S/C12H17NO3/c1-13(8-2-3-12(15)16)9-10-4-6-11(14)7-5-10/h4-7,14H,2-3,8-9H2,1H3,(H,15,16)
InChIKeyRYDIDSWKPVMDOF-UHFFFAOYSA-N
XLogP1.69
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-carbamoylphenyl)methyl-methylamino]butanoic acid
CID 55005830
5-[benzyl(methyl)amino]pentanoic acid
CID 28972352
2-[(4-hydroxyphenyl)methyl-methylamino]acetic acid
CID 65056465
4-[[2-(4-hydroxyphenyl)acetyl]-methylamino]butanoic acid
CID 43329651
3-[4-[[butyl(methyl)amino]methyl]phenyl]propanoic acid
CID 84758649
4-[4-[benzyl(methyl)amino]butyl]phenol
CID 82188000
5-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pentanoic acid
CID 118457380
4-[[4-(2-amino-2-oxoethoxy)phenyl]methyl-methylamino]butanoic acid
CID 65068126
4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid
CID 39366066
4-[4-(4-hydroxyphenyl)butan-2-yl-methylamino]butanoic acid
CID 65067870
5-[(4-ethylphenyl)methyl-methylamino]pentan-2-one
CID 115236560
2-[methyl-[3-[methyl-[(4-methylphenyl)methyl]amino]propyl]amino]acetic acid
CID 155421471

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxyphenyl)methyl-methylamino]butanoic acid?
The IUPAC name of 4-[(4-hydroxyphenyl)methyl-methylamino]butanoic acid (CID 65068076) is 4-[(4-hydroxyphenyl)methyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(4-hydroxyphenyl)methyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(4-hydroxyphenyl)methyl-methylamino]butanoic acid is CN(CCCC(=O)O)Cc1ccc(O)cc1.
What is the InChIKey of 4-[(4-hydroxyphenyl)methyl-methylamino]butanoic acid?
The InChIKey is RYDIDSWKPVMDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-13(8-2-3-12(15)16)9-10-4-6-11(14)7-5-10/h4-7,14H,2-3,8-9H2,1H3,(H,15,16).
What are the key properties of 4-[(4-hydroxyphenyl)methyl-methylamino]butanoic acid?
4-[(4-hydroxyphenyl)methyl-methylamino]butanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxyphenyl)methyl-methylamino]butanoic acid is sourced from PubChem (CID 65068076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).