1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dichlorophenyl)butan-1-one

C21H24Cl2N2O — CID 120743042

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dichlorophenyl)butan-1-one
SMILESNC[C@@H]1CN(C(=O)CCCc2ccc(Cl)c(Cl)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H24Cl2N2O/c22-19-10-9-15(11-20(19)23)5-4-8-21(26)25-13-17(12-24)18(14-25)16-6-2-1-3-7-16/h1-3,6-7,9-11,17-18H,4-5,8,12-14,24H2/t17-,18+/m1/s1
InChIKeyYFVQELAJJDDGAI-MSOLQXFVSA-N
MW391.34 g/mol
LogP4.52
Rot. Bonds6

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

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dichlorophenyl)butan-1-one (PubChem CID 120743042) has the molecular formula C21H24Cl2N2O and a molecular weight of 391.34 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dichlorophenyl)butan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dichlorophenyl)butan-1-one
PubChem CID120743042
Molecular FormulaC21H24Cl2N2O
Molecular Weight391.34 g/mol
Exact Mass390.13
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dichlorophenyl)butan-1-one
SMILESNC[C@@H]1CN(C(=O)CCCc2ccc(Cl)c(Cl)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H24Cl2N2O/c22-19-10-9-15(11-20(19)23)5-4-8-21(26)25-13-17(12-24)18(14-25)16-6-2-1-3-7-16/h1-3,6-7,9-11,17-18H,4-5,8,12-14,24H2/t17-,18+/m1/s1
InChIKeyYFVQELAJJDDGAI-MSOLQXFVSA-N
XLogP4.52
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one;hydrochloride
CID 120742082
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-6-(4-methoxyphenyl)hexan-1-one
CID 120745721
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]-4-methylsulfanylbutan-1-one
CID 120742447
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 120744403
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N,N-diethyl-5-oxopentanamide
CID 120742950
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]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
CID 120744867
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]-4-[4-(2-methoxyethyl)phenoxy]butan-1-one
CID 120742966
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N,N-dimethyl-5-oxopentanamide;hydrochloride
CID 120743515
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-cyclohexylbutan-1-one
CID 120742717

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dichlorophenyl)butan-1-one?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dichlorophenyl)butan-1-one (CID 120743042) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dichlorophenyl)butan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dichlorophenyl)butan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dichlorophenyl)butan-1-one is NC[C@@H]1CN(C(=O)CCCc2ccc(Cl)c(Cl)c2)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dichlorophenyl)butan-1-one?
The InChIKey is YFVQELAJJDDGAI-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H24Cl2N2O/c22-19-10-9-15(11-20(19)23)5-4-8-21(26)25-13-17(12-24)18(14-25)16-6-2-1-3-7-16/h1-3,6-7,9-11,17-18H,4-5,8,12-14,24H2/t17-,18+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dichlorophenyl)butan-1-one?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dichlorophenyl)butan-1-one has a molecular weight of 391.34 g/mol, XLogP of 4.52, 6 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]-4-(3,4-dichlorophenyl)butan-1-one is sourced from PubChem (CID 120743042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).