(3S,4R)-1-benzyl-4-(4-bromophenyl)-N,N-dimethylpyrrolidin-3-amine

C19H23BrN2 — CID 123132221

IUPAC(3S,4R)-1-benzyl-4-(4-bromophenyl)-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C19H23BrN2/c1-21(2)19-14-22(12-15-6-4-3-5-7-15)13-18(19)16-8-10-17(20)11-9-16/h3-11,18-19H,12-14H2,1-2H3/t18-,19+/m0/s1
InChIKeyBSVLTQNKEOYVLB-RBUKOAKNSA-N
MW359.31 g/mol
LogP3.98
Rot. Bonds4

About (3S,4R)-1-benzyl-4-(4-bromophenyl)-N,N-dimethylpyrrolidin-3-amine

(3S,4R)-1-benzyl-4-(4-bromophenyl)-N,N-dimethylpyrrolidin-3-amine (PubChem CID 123132221) has the molecular formula C19H23BrN2 and a molecular weight of 359.31 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-(4-bromophenyl)-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-(4-bromophenyl)-N,N-dimethylpyrrolidin-3-amine
PubChem CID123132221
Molecular FormulaC19H23BrN2
Molecular Weight359.31 g/mol
Exact Mass358.10
IUPAC Name(3S,4R)-1-benzyl-4-(4-bromophenyl)-N,N-dimethylpyrrolidin-3-amine
SMILESCN(C)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C19H23BrN2/c1-21(2)19-14-22(12-15-6-4-3-5-7-15)13-18(19)16-8-10-17(20)11-9-16/h3-11,18-19H,12-14H2,1-2H3/t18-,19+/m0/s1
InChIKeyBSVLTQNKEOYVLB-RBUKOAKNSA-N
XLogP3.98
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-dimethyl-3-(4'-bromophenyl)-1-indanamine
CID 182582
2-(4-Bromophenyl)-1-methylpyrrolidine
CID 284897
2-(4-Bromophenyl)-7-methyl-7-azabicyclo[2.2.1]heptane
CID 44355470
(4-Bromobenzyl)[2-(diethylamino)ethyl]methylamine
CID 784059
1-[(4-Bromophenyl)(phenyl)methyl]piperazine
CID 3704699
1-[(4-Bromophenyl)-phenylmethyl]-4-ethylpiperazine
CID 118119342
(3-Bromo-benzyl)-methyl-(2-pyrrolidin-1-yl-ethyl)-amine
CID 10085970
[2-(4-Bromo-phenyl)-ethyl]-methyl-(2-pyrrolidin-1-yl-ethyl)-amine
CID 10470688
1-benzyl-N-[(4-bromophenyl)methyl]pyrrolidin-3-amine
CID 43221362
(3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-4-cyclopropyl-N,N-dimethylpyrrolidin-3-amine
CID 137643872
(3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-4-cyclohexyl-N,N-dimethylpyrrolidin-3-amine
CID 137644092
rel-(3R,4S)-1-(2-Bromo-6-fluorobenzyl)-N,N-dimethyl-4-phenylpyrrolidin-3-amine
CID 137646599

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-(4-bromophenyl)-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-benzyl-4-(4-bromophenyl)-N,N-dimethylpyrrolidin-3-amine (CID 123132221) is (3S,4R)-1-benzyl-4-(4-bromophenyl)-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-benzyl-4-(4-bromophenyl)-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-benzyl-4-(4-bromophenyl)-N,N-dimethylpyrrolidin-3-amine is CN(C)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (3S,4R)-1-benzyl-4-(4-bromophenyl)-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is BSVLTQNKEOYVLB-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H23BrN2/c1-21(2)19-14-22(12-15-6-4-3-5-7-15)13-18(19)16-8-10-17(20)11-9-16/h3-11,18-19H,12-14H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-(4-bromophenyl)-N,N-dimethylpyrrolidin-3-amine?
(3S,4R)-1-benzyl-4-(4-bromophenyl)-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 359.31 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-(4-bromophenyl)-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 123132221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).