(2S)-3-benzhydrylimino-N,N-dibenzyl-4-chlorobutan-2-amine

C31H31ClN2 — CID 10790395

IUPAC(2S)-3-benzhydrylimino-N,N-dibenzyl-4-chlorobutan-2-amine
SMILESC[C@@H](/C(CCl)=N/C(c1ccccc1)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H31ClN2/c1-25(34(23-26-14-6-2-7-15-26)24-27-16-8-3-9-17-27)30(22-32)33-31(28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-21,25,31H,22-24H2,1H3/b33-30+/t25-/m0/s1
InChIKeyJDDAVBBLASAGIZ-KINMYHPNSA-N
MW467.06 g/mol
LogP7.55
Rot. Bonds10

About (2S)-3-benzhydrylimino-N,N-dibenzyl-4-chlorobutan-2-amine

(2S)-3-benzhydrylimino-N,N-dibenzyl-4-chlorobutan-2-amine (PubChem CID 10790395) has the molecular formula C31H31ClN2 and a molecular weight of 467.06 g/mol. Its IUPAC name is (2S)-3-benzhydrylimino-N,N-dibenzyl-4-chlorobutan-2-amine.

Molecular Properties

Compound Name(2S)-3-benzhydrylimino-N,N-dibenzyl-4-chlorobutan-2-amine
PubChem CID10790395
Molecular FormulaC31H31ClN2
Molecular Weight467.06 g/mol
Exact Mass466.22
IUPAC Name(2S)-3-benzhydrylimino-N,N-dibenzyl-4-chlorobutan-2-amine
SMILESC[C@@H](/C(CCl)=N/C(c1ccccc1)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H31ClN2/c1-25(34(23-26-14-6-2-7-15-26)24-27-16-8-3-9-17-27)30(22-32)33-31(28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-21,25,31H,22-24H2,1H3/b33-30+/t25-/m0/s1
InChIKeyJDDAVBBLASAGIZ-KINMYHPNSA-N
XLogP7.55
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.06
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-benzhydrylimino-N,N-dibenzyl-4-chlorobutan-2-amine?
The IUPAC name of (2S)-3-benzhydrylimino-N,N-dibenzyl-4-chlorobutan-2-amine (CID 10790395) is (2S)-3-benzhydrylimino-N,N-dibenzyl-4-chlorobutan-2-amine.
What is the SMILES notation for (2S)-3-benzhydrylimino-N,N-dibenzyl-4-chlorobutan-2-amine?
The canonical SMILES for (2S)-3-benzhydrylimino-N,N-dibenzyl-4-chlorobutan-2-amine is C[C@@H](/C(CCl)=N/C(c1ccccc1)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-3-benzhydrylimino-N,N-dibenzyl-4-chlorobutan-2-amine?
The InChIKey is JDDAVBBLASAGIZ-KINMYHPNSA-N. The full InChI is InChI=1S/C31H31ClN2/c1-25(34(23-26-14-6-2-7-15-26)24-27-16-8-3-9-17-27)30(22-32)33-31(28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-21,25,31H,22-24H2,1H3/b33-30+/t25-/m0/s1.
What are the key properties of (2S)-3-benzhydrylimino-N,N-dibenzyl-4-chlorobutan-2-amine?
(2S)-3-benzhydrylimino-N,N-dibenzyl-4-chlorobutan-2-amine has a molecular weight of 467.06 g/mol, XLogP of 7.55, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-benzhydrylimino-N,N-dibenzyl-4-chlorobutan-2-amine is sourced from PubChem (CID 10790395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).