1-amino-4-(2,3-dimethoxyphenyl)butan-2-one;hydrochloride

C12H18ClNO3 — CID 67393300

IUPAC1-amino-4-(2,3-dimethoxyphenyl)butan-2-one;hydrochloride
SMILESCOc1cccc(CCC(=O)CN)c1OC.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-15-11-5-3-4-9(12(11)16-2)6-7-10(14)8-13;/h3-5H,6-8,13H2,1-2H3;1H
InChIKeyRAAMGRJIFLUHBX-UHFFFAOYSA-N
MW259.73 g/mol
LogP1.59
Rot. Bonds6

About 1-amino-4-(2,3-dimethoxyphenyl)butan-2-one;hydrochloride

1-amino-4-(2,3-dimethoxyphenyl)butan-2-one;hydrochloride (PubChem CID 67393300) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is 1-amino-4-(2,3-dimethoxyphenyl)butan-2-one;hydrochloride.

Molecular Properties

Compound Name1-amino-4-(2,3-dimethoxyphenyl)butan-2-one;hydrochloride
PubChem CID67393300
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Name1-amino-4-(2,3-dimethoxyphenyl)butan-2-one;hydrochloride
SMILESCOc1cccc(CCC(=O)CN)c1OC.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-15-11-5-3-4-9(12(11)16-2)6-7-10(14)8-13;/h3-5H,6-8,13H2,1-2H3;1H
InChIKeyRAAMGRJIFLUHBX-UHFFFAOYSA-N
XLogP1.59
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-amino-4-(2,3-dimethoxyphenyl)butan-2-one;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

4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
CID 139764480
2-hydroxyethyl 3-(2,3-dimethoxyphenyl)propanoate
CID 55563336
2-phenylethyl 3-(2,3-dimethoxyphenyl)propanoate
CID 66702130
O-[2-(2,3-dimethoxyphenyl)ethyl]hydroxylamine
CID 83484924
1-[2-(2,3-dimethoxyphenyl)ethyl]-1-methylurea
CID 3052715
3-(2,3-dimethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 9483500
(3-chlorophenyl)methyl 3-(2,3-dimethoxyphenyl)propanoate
CID 55368923
3-(2,3-dimethoxyphenyl)-N'-[2-(4-fluorophenyl)acetyl]propanehydrazide
CID 9428782
3-(2,3-dimethoxyphenyl)-N-[2-(dimethylamino)-2-oxoethyl]propanamide
CID 9481076
methyl (E)-7-(2,3-dimethoxyphenyl)hept-4-enoate
CID 11265908
N-[2-(tert-butylamino)-2-oxoethyl]-3-(2,3-dimethoxyphenyl)propanamide
CID 18118508
(3-methyl-1,2-oxazol-5-yl)methyl 3-(2,3-dimethoxyphenyl)propanoate
CID 55445109

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(2,3-dimethoxyphenyl)butan-2-one;hydrochloride?
The IUPAC name of 1-amino-4-(2,3-dimethoxyphenyl)butan-2-one;hydrochloride (CID 67393300) is 1-amino-4-(2,3-dimethoxyphenyl)butan-2-one;hydrochloride.
What is the SMILES notation for 1-amino-4-(2,3-dimethoxyphenyl)butan-2-one;hydrochloride?
The canonical SMILES for 1-amino-4-(2,3-dimethoxyphenyl)butan-2-one;hydrochloride is COc1cccc(CCC(=O)CN)c1OC.Cl.
What is the InChIKey of 1-amino-4-(2,3-dimethoxyphenyl)butan-2-one;hydrochloride?
The InChIKey is RAAMGRJIFLUHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3.ClH/c1-15-11-5-3-4-9(12(11)16-2)6-7-10(14)8-13;/h3-5H,6-8,13H2,1-2H3;1H.
What are the key properties of 1-amino-4-(2,3-dimethoxyphenyl)butan-2-one;hydrochloride?
1-amino-4-(2,3-dimethoxyphenyl)butan-2-one;hydrochloride has a molecular weight of 259.73 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(2,3-dimethoxyphenyl)butan-2-one;hydrochloride is sourced from PubChem (CID 67393300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).