1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one;hydrochloride

C20H23Cl3N2O — CID 120742082

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)CCc2ccc(Cl)c(Cl)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H22Cl2N2O.ClH/c21-18-8-6-14(10-19(18)22)7-9-20(25)24-12-16(11-23)17(13-24)15-4-2-1-3-5-15;/h1-6,8,10,16-17H,7,9,11-13,23H2;1H/t16-,17+;/m1./s1
InChIKeyAHGBKDASJPKBEN-PPPUBMIESA-N
MW413.78 g/mol
LogP4.55
Rot. Bonds5

About 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one;hydrochloride

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one;hydrochloride (PubChem CID 120742082) has the molecular formula C20H23Cl3N2O and a molecular weight of 413.78 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one;hydrochloride
PubChem CID120742082
Molecular FormulaC20H23Cl3N2O
Molecular Weight413.78 g/mol
Exact Mass412.09
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)CCc2ccc(Cl)c(Cl)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H22Cl2N2O.ClH/c21-18-8-6-14(10-19(18)22)7-9-20(25)24-12-16(11-23)17(13-24)15-4-2-1-3-5-15;/h1-6,8,10,16-17H,7,9,11-13,23H2;1H/t16-,17+;/m1./s1
InChIKeyAHGBKDASJPKBEN-PPPUBMIESA-N
XLogP4.55
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.78
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-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

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dichlorophenyl)butan-1-one
CID 120743042
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 120742335
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 120743672
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 120744403
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one;hydrochloride
CID 120749657
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(5-chloro-3-methyl-1,2-oxazol-4-yl)propan-1-one;hydrochloride
CID 120744149
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
CID 120744867
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-naphthalen-2-ylpropan-1-one;hydrochloride
CID 120749607
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120749289
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone
CID 120744868
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(1-benzofuran-2-yl)propan-1-one
CID 120744228
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,4-dichlorophenoxy)propan-1-one;hydrochloride
CID 120742042

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one;hydrochloride?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one;hydrochloride (CID 120742082) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one;hydrochloride is Cl.NC[C@@H]1CN(C(=O)CCc2ccc(Cl)c(Cl)c2)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one;hydrochloride?
The InChIKey is AHGBKDASJPKBEN-PPPUBMIESA-N. The full InChI is InChI=1S/C20H22Cl2N2O.ClH/c21-18-8-6-14(10-19(18)22)7-9-20(25)24-12-16(11-23)17(13-24)15-4-2-1-3-5-15;/h1-6,8,10,16-17H,7,9,11-13,23H2;1H/t16-,17+;/m1./s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one;hydrochloride?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one;hydrochloride has a molecular weight of 413.78 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 120742082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).