1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride

C19H22Cl2N2O — CID 120744403

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)Cc2ccc(Cl)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H21ClN2O.ClH/c20-17-8-6-14(7-9-17)10-19(23)22-12-16(11-21)18(13-22)15-4-2-1-3-5-15;/h1-9,16,18H,10-13,21H2;1H/t16-,18+;/m1./s1
InChIKeyIOPNJQOVFYFMJH-CLRXKPRGSA-N
MW365.30 g/mol
LogP3.51
Rot. Bonds4

About 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride (PubChem CID 120744403) has the molecular formula C19H22Cl2N2O and a molecular weight of 365.30 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
PubChem CID120744403
Molecular FormulaC19H22Cl2N2O
Molecular Weight365.30 g/mol
Exact Mass364.11
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
SMILESCl.NC[C@@H]1CN(C(=O)Cc2ccc(Cl)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H21ClN2O.ClH/c20-17-8-6-14(7-9-17)10-19(23)22-12-16(11-21)18(13-22)15-4-2-1-3-5-15;/h1-9,16,18H,10-13,21H2;1H/t16-,18+;/m1./s1
InChIKeyIOPNJQOVFYFMJH-CLRXKPRGSA-N
XLogP3.51
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
CID 120744867
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-(3,4-dichlorophenyl)propan-1-one;hydrochloride
CID 120742082
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one;hydrochloride
CID 120749657
N-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 120744894
N-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-2-phenylacetamide;hydrochloride
CID 120743189
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone;hydrochloride
CID 120747455
1-[4-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-oxoethyl]phenyl]-3-propylurea
CID 120741887
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride
CID 120741782
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one;hydrochloride
CID 120746010
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 120745997
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride (CID 120744403) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride is Cl.NC[C@@H]1CN(C(=O)Cc2ccc(Cl)cc2)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride?
The InChIKey is IOPNJQOVFYFMJH-CLRXKPRGSA-N. The full InChI is InChI=1S/C19H21ClN2O.ClH/c20-17-8-6-14(7-9-17)10-19(23)22-12-16(11-21)18(13-22)15-4-2-1-3-5-15;/h1-9,16,18H,10-13,21H2;1H/t16-,18+;/m1./s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride has a molecular weight of 365.30 g/mol, XLogP of 3.51, 4 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]-2-(4-chlorophenyl)ethanone;hydrochloride is sourced from PubChem (CID 120744403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).