(3R,4S)-N,1-dibenzyl-4-methyl-N-[(1S)-1-phenylethyl]pyrrolidin-3-amine

C27H32N2 — CID 16725041

IUPAC(3R,4S)-N,1-dibenzyl-4-methyl-N-[(1S)-1-phenylethyl]pyrrolidin-3-amine
SMILESC[C@H]1CN(Cc2ccccc2)C[C@@H]1N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C27H32N2/c1-22-18-28(19-24-12-6-3-7-13-24)21-27(22)29(20-25-14-8-4-9-15-25)23(2)26-16-10-5-11-17-26/h3-17,22-23,27H,18-21H2,1-2H3/t22-,23-,27-/m0/s1
InChIKeyDLZUOKUBZQRDJU-WCYRKSIYSA-N
MW384.57 g/mol
LogP5.77
Rot. Bonds7

About (3R,4S)-N,1-dibenzyl-4-methyl-N-[(1S)-1-phenylethyl]pyrrolidin-3-amine

(3R,4S)-N,1-dibenzyl-4-methyl-N-[(1S)-1-phenylethyl]pyrrolidin-3-amine (PubChem CID 16725041) has the molecular formula C27H32N2 and a molecular weight of 384.57 g/mol. Its IUPAC name is (3R,4S)-N,1-dibenzyl-4-methyl-N-[(1S)-1-phenylethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N,1-dibenzyl-4-methyl-N-[(1S)-1-phenylethyl]pyrrolidin-3-amine
PubChem CID16725041
Molecular FormulaC27H32N2
Molecular Weight384.57 g/mol
Exact Mass384.26
IUPAC Name(3R,4S)-N,1-dibenzyl-4-methyl-N-[(1S)-1-phenylethyl]pyrrolidin-3-amine
SMILESC[C@H]1CN(Cc2ccccc2)C[C@@H]1N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C27H32N2/c1-22-18-28(19-24-12-6-3-7-13-24)21-27(22)29(20-25-14-8-4-9-15-25)23(2)26-16-10-5-11-17-26/h3-17,22-23,27H,18-21H2,1-2H3/t22-,23-,27-/m0/s1
InChIKeyDLZUOKUBZQRDJU-WCYRKSIYSA-N
XLogP5.77
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.57
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4S)-1-benzyl-4-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidin-3-ol
CID 16724918
(3S,5R)-1-benzyl-3,5-dimethylpiperidin-4-amine
CID 92979356
(3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine
CID 97176894
1-benzyl-N,N,3-trimethylpiperidin-4-amine
CID 71634856
(3R,5R)-1-benzyl-4-bromo-3,5-dimethylpiperidine
CID 97176892
N,1-dibenzyl-N-propan-2-ylpyrrolidin-3-amine
CID 163258237
[(1S,2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]cyclopentyl]methanol
CID 141015716
(1R,2R,4S,5S)-5-[benzyl-[(1S)-1-phenylethyl]amino]-4-(hydroxymethyl)cycloheptane-1,2-diol
CID 135033607
(4R,5S)-4-[benzyl-[(1S)-1-phenylethyl]amino]-5-phenyloxolan-2-one
CID 24745568
1-benzyl-3,5-dimethyl-4-phenylpiperidine
CID 141122584
1-benzyl-3-bromo-4-methylpyrrolidine
CID 127008953
(4R,5S)-1-benzyl-4,5-dimethylpiperidin-3-one
CID 95242083

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N,1-dibenzyl-4-methyl-N-[(1S)-1-phenylethyl]pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N,1-dibenzyl-4-methyl-N-[(1S)-1-phenylethyl]pyrrolidin-3-amine (CID 16725041) is (3R,4S)-N,1-dibenzyl-4-methyl-N-[(1S)-1-phenylethyl]pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-N,1-dibenzyl-4-methyl-N-[(1S)-1-phenylethyl]pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N,1-dibenzyl-4-methyl-N-[(1S)-1-phenylethyl]pyrrolidin-3-amine is C[C@H]1CN(Cc2ccccc2)C[C@@H]1N(Cc1ccccc1)[C@@H](C)c1ccccc1.
What is the InChIKey of (3R,4S)-N,1-dibenzyl-4-methyl-N-[(1S)-1-phenylethyl]pyrrolidin-3-amine?
The InChIKey is DLZUOKUBZQRDJU-WCYRKSIYSA-N. The full InChI is InChI=1S/C27H32N2/c1-22-18-28(19-24-12-6-3-7-13-24)21-27(22)29(20-25-14-8-4-9-15-25)23(2)26-16-10-5-11-17-26/h3-17,22-23,27H,18-21H2,1-2H3/t22-,23-,27-/m0/s1.
What are the key properties of (3R,4S)-N,1-dibenzyl-4-methyl-N-[(1S)-1-phenylethyl]pyrrolidin-3-amine?
(3R,4S)-N,1-dibenzyl-4-methyl-N-[(1S)-1-phenylethyl]pyrrolidin-3-amine has a molecular weight of 384.57 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N,1-dibenzyl-4-methyl-N-[(1S)-1-phenylethyl]pyrrolidin-3-amine is sourced from PubChem (CID 16725041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).