[(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methanamine

C18H20Cl2N2 — CID 67233832

IUPAC[(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methanamine
SMILESNC[C@@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H20Cl2N2/c19-17-7-6-14(8-18(17)20)16-12-22(11-15(16)9-21)10-13-4-2-1-3-5-13/h1-8,15-16H,9-12,21H2/t15-,16-/m1/s1
InChIKeyDXUMSTSZVFFNSX-HZPDHXFCSA-N
MW335.28 g/mol
LogP4.17
Rot. Bonds4

About [(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methanamine

[(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methanamine (PubChem CID 67233832) has the molecular formula C18H20Cl2N2 and a molecular weight of 335.28 g/mol. Its IUPAC name is [(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methanamine
PubChem CID67233832
Molecular FormulaC18H20Cl2N2
Molecular Weight335.28 g/mol
Exact Mass334.10
IUPAC Name[(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methanamine
SMILESNC[C@@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H20Cl2N2/c19-17-7-6-14(8-18(17)20)16-12-22(11-15(16)9-21)10-13-4-2-1-3-5-13/h1-8,15-16H,9-12,21H2/t15-,16-/m1/s1
InChIKeyDXUMSTSZVFFNSX-HZPDHXFCSA-N
XLogP4.17
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3S,4R)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethanamine
CID 68954239
[(3S,4S)-4-[3-(aminomethyl)phenyl]-1-benzylpyrrolidin-3-yl]methanamine
CID 10108566
[(3R,4R)-1-(naphthalen-2-ylmethyl)-4-phenylpyrrolidin-3-yl]methanamine
CID 120759943
[(3R,4R)-1-[(3-bromophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769822
[(3R,4R)-1-[(4-bromophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120760026
[(3R,4R)-1-[(4-iodophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759007
[(3R,4R)-1-[[4-(difluoromethyl)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120846619
[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methanamine
CID 94556817
[2-(3,4-dichlorophenyl)cyclopentyl]methanamine
CID 81010012
[(3R,4R)-4-phenyl-1-(2-phenylethyl)pyrrolidin-3-yl]methanamine
CID 120759911
(3R,4S)-1-benzyl-3-(3,4-difluorophenyl)-4-ethylpyrrolidine
CID 123467525
1-benzyl-4-(3,5-dichlorophenyl)pyrrolidin-3-amine
CID 131117119

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methanamine?
The IUPAC name of [(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methanamine (CID 67233832) is [(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for [(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methanamine is NC[C@@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methanamine?
The InChIKey is DXUMSTSZVFFNSX-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H20Cl2N2/c19-17-7-6-14(8-18(17)20)16-12-22(11-15(16)9-21)10-13-4-2-1-3-5-13/h1-8,15-16H,9-12,21H2/t15-,16-/m1/s1.
What are the key properties of [(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methanamine?
[(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methanamine has a molecular weight of 335.28 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 67233832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).