(3R)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-4-(3-ethylphenyl)pyrrolidin-3-amine

C23H31ClN2 — CID 129059459

IUPAC(3R)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-4-(3-ethylphenyl)pyrrolidin-3-amine
SMILESCCc1cccc(C2CNC(CC(C)(C)C)[C@]2(N)c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H31ClN2/c1-5-16-7-6-8-17(13-16)20-15-26-21(14-22(2,3)4)23(20,25)18-9-11-19(24)12-10-18/h6-13,20-21,26H,5,14-15,25H2,1-4H3/t20?,21?,23-/m0/s1
InChIKeySMATXYYOXQYOPW-BBHUYCHWSA-N
MW370.97 g/mol
LogP5.25
Rot. Bonds4

About (3R)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-4-(3-ethylphenyl)pyrrolidin-3-amine

(3R)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-4-(3-ethylphenyl)pyrrolidin-3-amine (PubChem CID 129059459) has the molecular formula C23H31ClN2 and a molecular weight of 370.97 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-4-(3-ethylphenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-4-(3-ethylphenyl)pyrrolidin-3-amine
PubChem CID129059459
Molecular FormulaC23H31ClN2
Molecular Weight370.97 g/mol
Exact Mass370.22
IUPAC Name(3R)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-4-(3-ethylphenyl)pyrrolidin-3-amine
SMILESCCc1cccc(C2CNC(CC(C)(C)C)[C@]2(N)c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H31ClN2/c1-5-16-7-6-8-17(13-16)20-15-26-21(14-22(2,3)4)23(20,25)18-9-11-19(24)12-10-18/h6-13,20-21,26H,5,14-15,25H2,1-4H3/t20?,21?,23-/m0/s1
InChIKeySMATXYYOXQYOPW-BBHUYCHWSA-N
XLogP5.25
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.97
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3R,4S)-4-(3-bromophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)pyrrolidin-3-amine
CID 70237252
(3R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
CID 129059326
tert-butyl (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 143958761
4-amino-N-[(4-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 90732198
(2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide
CID 129059456
1-[(1R)-2,2-dimethylcyclopropyl]-3-ethylbenzene
CID 142058084
(2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide
CID 129059260
4-(3-ethylphenyl)-2-methylpyrrolidine
CID 126676814
(2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidine-3-carbonitrile
CID 57410954
4-amino-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 77445489
4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-3-methylpyrrolidine-3-carbonitrile
CID 129059735
tert-butyl (2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 175916101

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-4-(3-ethylphenyl)pyrrolidin-3-amine?
The IUPAC name of (3R)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-4-(3-ethylphenyl)pyrrolidin-3-amine (CID 129059459) is (3R)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-4-(3-ethylphenyl)pyrrolidin-3-amine.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-4-(3-ethylphenyl)pyrrolidin-3-amine?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-4-(3-ethylphenyl)pyrrolidin-3-amine is CCc1cccc(C2CNC(CC(C)(C)C)[C@]2(N)c2ccc(Cl)cc2)c1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-4-(3-ethylphenyl)pyrrolidin-3-amine?
The InChIKey is SMATXYYOXQYOPW-BBHUYCHWSA-N. The full InChI is InChI=1S/C23H31ClN2/c1-5-16-7-6-8-17(13-16)20-15-26-21(14-22(2,3)4)23(20,25)18-9-11-19(24)12-10-18/h6-13,20-21,26H,5,14-15,25H2,1-4H3/t20?,21?,23-/m0/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-4-(3-ethylphenyl)pyrrolidin-3-amine?
(3R)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-4-(3-ethylphenyl)pyrrolidin-3-amine has a molecular weight of 370.97 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-4-(3-ethylphenyl)pyrrolidin-3-amine is sourced from PubChem (CID 129059459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).