(2S)-N,N-dibenzyl-1-benzylimino-3-phenylpropan-2-amine

C30H30N2 — CID 11112554

IUPAC(2S)-N,N-dibenzyl-1-benzylimino-3-phenylpropan-2-amine
SMILESC(=N/Cc1ccccc1)\[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H30N2/c1-5-13-26(14-6-1)21-30(23-31-22-27-15-7-2-8-16-27)32(24-28-17-9-3-10-18-28)25-29-19-11-4-12-20-29/h1-20,23,30H,21-22,24-25H2/b31-23+/t30-/m0/s1
InChIKeyGQVQXUNQIPHKBV-JYHMHBGYSA-N
MW418.58 g/mol
LogP6.57
Rot. Bonds10

About (2S)-N,N-dibenzyl-1-benzylimino-3-phenylpropan-2-amine

(2S)-N,N-dibenzyl-1-benzylimino-3-phenylpropan-2-amine (PubChem CID 11112554) has the molecular formula C30H30N2 and a molecular weight of 418.58 g/mol. Its IUPAC name is (2S)-N,N-dibenzyl-1-benzylimino-3-phenylpropan-2-amine.

Molecular Properties

Compound Name(2S)-N,N-dibenzyl-1-benzylimino-3-phenylpropan-2-amine
PubChem CID11112554
Molecular FormulaC30H30N2
Molecular Weight418.58 g/mol
Exact Mass418.24
IUPAC Name(2S)-N,N-dibenzyl-1-benzylimino-3-phenylpropan-2-amine
SMILESC(=N/Cc1ccccc1)\[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H30N2/c1-5-13-26(14-6-1)21-30(23-31-22-27-15-7-2-8-16-27)32(24-28-17-9-3-10-18-28)25-29-19-11-4-12-20-29/h1-20,23,30H,21-22,24-25H2/b31-23+/t30-/m0/s1
InChIKeyGQVQXUNQIPHKBV-JYHMHBGYSA-N
XLogP6.57
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dibenzyl-1-benzylimino-3-phenylpropan-2-amine?
The IUPAC name of (2S)-N,N-dibenzyl-1-benzylimino-3-phenylpropan-2-amine (CID 11112554) is (2S)-N,N-dibenzyl-1-benzylimino-3-phenylpropan-2-amine.
What is the SMILES notation for (2S)-N,N-dibenzyl-1-benzylimino-3-phenylpropan-2-amine?
The canonical SMILES for (2S)-N,N-dibenzyl-1-benzylimino-3-phenylpropan-2-amine is C(=N/Cc1ccccc1)\[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-N,N-dibenzyl-1-benzylimino-3-phenylpropan-2-amine?
The InChIKey is GQVQXUNQIPHKBV-JYHMHBGYSA-N. The full InChI is InChI=1S/C30H30N2/c1-5-13-26(14-6-1)21-30(23-31-22-27-15-7-2-8-16-27)32(24-28-17-9-3-10-18-28)25-29-19-11-4-12-20-29/h1-20,23,30H,21-22,24-25H2/b31-23+/t30-/m0/s1.
What are the key properties of (2S)-N,N-dibenzyl-1-benzylimino-3-phenylpropan-2-amine?
(2S)-N,N-dibenzyl-1-benzylimino-3-phenylpropan-2-amine has a molecular weight of 418.58 g/mol, XLogP of 6.57, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dibenzyl-1-benzylimino-3-phenylpropan-2-amine is sourced from PubChem (CID 11112554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).