1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(4-propylphenyl)butane-1,4-dione;hydrochloride

C19H29ClN2O2 — CID 120809468

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(4-propylphenyl)butane-1,4-dione;hydrochloride
SMILESCCCc1ccc(C(=O)CCC(=O)N2CCC(C)(CN)C2)cc1.Cl
InChIInChI=1S/C19H28N2O2.ClH/c1-3-4-15-5-7-16(8-6-15)17(22)9-10-18(23)21-12-11-19(2,13-20)14-21;/h5-8H,3-4,9-14,20H2,1-2H3;1H
InChIKeyYXAYLSGSTBMUQG-UHFFFAOYSA-N
MW352.91 g/mol
LogP3.22
Rot. Bonds7

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(4-propylphenyl)butane-1,4-dione;hydrochloride

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(4-propylphenyl)butane-1,4-dione;hydrochloride (PubChem CID 120809468) has the molecular formula C19H29ClN2O2 and a molecular weight of 352.91 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(4-propylphenyl)butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(4-propylphenyl)butane-1,4-dione;hydrochloride
PubChem CID120809468
Molecular FormulaC19H29ClN2O2
Molecular Weight352.91 g/mol
Exact Mass352.19
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(4-propylphenyl)butane-1,4-dione;hydrochloride
SMILESCCCc1ccc(C(=O)CCC(=O)N2CCC(C)(CN)C2)cc1.Cl
InChIInChI=1S/C19H28N2O2.ClH/c1-3-4-15-5-7-16(8-6-15)17(22)9-10-18(23)21-12-11-19(2,13-20)14-21;/h5-8H,3-4,9-14,20H2,1-2H3;1H
InChIKeyYXAYLSGSTBMUQG-UHFFFAOYSA-N
XLogP3.22
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.91
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(4-propylphenyl)butane-1,4-dione;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]-3-(4-methylphenyl)propan-1-one
CID 120807583
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-(4-propylphenyl)butane-1,4-dione
CID 120819501
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-propoxyphenyl)propan-1-one;hydrochloride
CID 120808954
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-ethylphenyl)ethanone
CID 120808109
1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]propan-1-one
CID 120807183
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride
CID 120808492
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 120803909
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione;hydrochloride
CID 120805038
N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride
CID 120806432
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[4-(2-methoxyethyl)phenoxy]butan-1-one
CID 120805451
N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-4-bromobenzamide;hydrochloride
CID 120808692
4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-oxo-N,N-dipropylbutanamide
CID 120806329

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(4-propylphenyl)butane-1,4-dione;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(4-propylphenyl)butane-1,4-dione;hydrochloride (CID 120809468) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(4-propylphenyl)butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(4-propylphenyl)butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(4-propylphenyl)butane-1,4-dione;hydrochloride is CCCc1ccc(C(=O)CCC(=O)N2CCC(C)(CN)C2)cc1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(4-propylphenyl)butane-1,4-dione;hydrochloride?
The InChIKey is YXAYLSGSTBMUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2.ClH/c1-3-4-15-5-7-16(8-6-15)17(22)9-10-18(23)21-12-11-19(2,13-20)14-21;/h5-8H,3-4,9-14,20H2,1-2H3;1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(4-propylphenyl)butane-1,4-dione;hydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(4-propylphenyl)butane-1,4-dione;hydrochloride has a molecular weight of 352.91 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(4-propylphenyl)butane-1,4-dione;hydrochloride is sourced from PubChem (CID 120809468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).