4-amino-3-(3,4-dimethoxyphenyl)butanoic acid;hydrochloride

C12H18ClNO4 — CID 57432823

IUPAC4-amino-3-(3,4-dimethoxyphenyl)butanoic acid;hydrochloride
SMILESCOc1ccc(C(CN)CC(=O)O)cc1OC.Cl
InChIInChI=1S/C12H17NO4.ClH/c1-16-10-4-3-8(5-11(10)17-2)9(7-13)6-12(14)15;/h3-5,9H,6-7,13H2,1-2H3,(H,14,15);1H
InChIKeySAPSUFQXMXHFCR-UHFFFAOYSA-N
MW275.73 g/mol
LogP1.64
Rot. Bonds6

About 4-amino-3-(3,4-dimethoxyphenyl)butanoic acid;hydrochloride

4-amino-3-(3,4-dimethoxyphenyl)butanoic acid;hydrochloride (PubChem CID 57432823) has the molecular formula C12H18ClNO4 and a molecular weight of 275.73 g/mol. Its IUPAC name is 4-amino-3-(3,4-dimethoxyphenyl)butanoic acid;hydrochloride.

Molecular Properties

Compound Name4-amino-3-(3,4-dimethoxyphenyl)butanoic acid;hydrochloride
PubChem CID57432823
Molecular FormulaC12H18ClNO4
Molecular Weight275.73 g/mol
Exact Mass275.09
IUPAC Name4-amino-3-(3,4-dimethoxyphenyl)butanoic acid;hydrochloride
SMILESCOc1ccc(C(CN)CC(=O)O)cc1OC.Cl
InChIInChI=1S/C12H17NO4.ClH/c1-16-10-4-3-8(5-11(10)17-2)9(7-13)6-12(14)15;/h3-5,9H,6-7,13H2,1-2H3,(H,14,15);1H
InChIKeySAPSUFQXMXHFCR-UHFFFAOYSA-N
XLogP1.64
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-amino-3-(3,4-dimethoxyphenyl)butanoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
(2R)-3-amino-2-(3,4-dimethoxyphenyl)propan-1-ol
CID 95441222
4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoic acid
CID 66097892
(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethanol;hydrochloride
CID 163203583
3-(3-methoxy-4-propoxyphenyl)hexanoic acid
CID 83958717
3-(3-tert-butyl-4-methoxyphenyl)pentanoic acid
CID 112501948
tert-butyl (4S)-5-amino-4-(3,4-dimethoxyphenyl)pentanoate
CID 59914280
4-amino-3-[4-(methoxymethyl)phenyl]butanoic acid
CID 66098947
1-amino-4-(3,4-dimethoxyphenyl)hexan-2-ol
CID 83928885
3-amino-2-(3,4-dimethoxyphenyl)-1-phenylpropan-1-one
CID 174884025
4-(3,4-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid
CID 82348516
4-amino-3-(4-aminophenyl)butanoic acid
CID 15091311

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3,4-dimethoxyphenyl)butanoic acid;hydrochloride?
The IUPAC name of 4-amino-3-(3,4-dimethoxyphenyl)butanoic acid;hydrochloride (CID 57432823) is 4-amino-3-(3,4-dimethoxyphenyl)butanoic acid;hydrochloride.
What is the SMILES notation for 4-amino-3-(3,4-dimethoxyphenyl)butanoic acid;hydrochloride?
The canonical SMILES for 4-amino-3-(3,4-dimethoxyphenyl)butanoic acid;hydrochloride is COc1ccc(C(CN)CC(=O)O)cc1OC.Cl.
What is the InChIKey of 4-amino-3-(3,4-dimethoxyphenyl)butanoic acid;hydrochloride?
The InChIKey is SAPSUFQXMXHFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4.ClH/c1-16-10-4-3-8(5-11(10)17-2)9(7-13)6-12(14)15;/h3-5,9H,6-7,13H2,1-2H3,(H,14,15);1H.
What are the key properties of 4-amino-3-(3,4-dimethoxyphenyl)butanoic acid;hydrochloride?
4-amino-3-(3,4-dimethoxyphenyl)butanoic acid;hydrochloride has a molecular weight of 275.73 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3,4-dimethoxyphenyl)butanoic acid;hydrochloride is sourced from PubChem (CID 57432823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).