1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride

C16H25ClN2O3 — CID 120806090

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride
SMILESCOc1ccc(CC(=O)N2CCC(C)(CN)C2)cc1OC.Cl
InChIInChI=1S/C16H24N2O3.ClH/c1-16(10-17)6-7-18(11-16)15(19)9-12-4-5-13(20-2)14(8-12)21-3;/h4-5,8H,6-7,9-11,17H2,1-3H3;1H
InChIKeyQJZOBUUDOIOANC-UHFFFAOYSA-N
MW328.84 g/mol
LogP1.87
Rot. Bonds5

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride (PubChem CID 120806090) has the molecular formula C16H25ClN2O3 and a molecular weight of 328.84 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride
PubChem CID120806090
Molecular FormulaC16H25ClN2O3
Molecular Weight328.84 g/mol
Exact Mass328.16
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride
SMILESCOc1ccc(CC(=O)N2CCC(C)(CN)C2)cc1OC.Cl
InChIInChI=1S/C16H24N2O3.ClH/c1-16(10-17)6-7-18(11-16)15(19)9-12-4-5-13(20-2)14(8-12)21-3;/h4-5,8H,6-7,9-11,17H2,1-3H3;1H
InChIKeyQJZOBUUDOIOANC-UHFFFAOYSA-N
XLogP1.87
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone;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

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride
CID 120804952
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-ethylphenyl)ethanone
CID 120808109
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 120809329
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrochloride
CID 120806812
[1-[(3,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120781185
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 120809711
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone;hydrochloride
CID 120806662
2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
CID 53346891
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(3-methoxy-4-methylphenyl)cyclopropyl]methanone;hydrochloride
CID 120805528
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 120806079
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4,5-dichloro-2-methoxyphenyl)methanone;hydrochloride
CID 120806234
[1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120780613

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride (CID 120806090) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride is COc1ccc(CC(=O)N2CCC(C)(CN)C2)cc1OC.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride?
The InChIKey is QJZOBUUDOIOANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3.ClH/c1-16(10-17)6-7-18(11-16)15(19)9-12-4-5-13(20-2)14(8-12)21-3;/h4-5,8H,6-7,9-11,17H2,1-3H3;1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride has a molecular weight of 328.84 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride is sourced from PubChem (CID 120806090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).