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

C25H27ClN2 — CID 10715468

IUPAC(2S)-N,N-dibenzyl-3-benzylimino-4-chlorobutan-2-amine
SMILESC[C@@H](/C(CCl)=N/Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H27ClN2/c1-21(25(17-26)27-18-22-11-5-2-6-12-22)28(19-23-13-7-3-8-14-23)20-24-15-9-4-10-16-24/h2-16,21H,17-20H2,1H3/b27-25+/t21-/m0/s1
InChIKeyZSKRIYXNXVVTMH-WOSBWRHYSA-N
MW390.96 g/mol
LogP5.96
Rot. Bonds9

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

(2S)-N,N-dibenzyl-3-benzylimino-4-chlorobutan-2-amine (PubChem CID 10715468) has the molecular formula C25H27ClN2 and a molecular weight of 390.96 g/mol. Its IUPAC name is (2S)-N,N-dibenzyl-3-benzylimino-4-chlorobutan-2-amine.

Molecular Properties

Compound Name(2S)-N,N-dibenzyl-3-benzylimino-4-chlorobutan-2-amine
PubChem CID10715468
Molecular FormulaC25H27ClN2
Molecular Weight390.96 g/mol
Exact Mass390.19
IUPAC Name(2S)-N,N-dibenzyl-3-benzylimino-4-chlorobutan-2-amine
SMILESC[C@@H](/C(CCl)=N/Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H27ClN2/c1-21(25(17-26)27-18-22-11-5-2-6-12-22)28(19-23-13-7-3-8-14-23)20-24-15-9-4-10-16-24/h2-16,21H,17-20H2,1H3/b27-25+/t21-/m0/s1
InChIKeyZSKRIYXNXVVTMH-WOSBWRHYSA-N
XLogP5.96
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.96
LogP ≤ 55.96
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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Related Compounds

(E,2S)-N,N-dibenzyl-4-phenylbut-3-en-2-amine
CID 12163073
1-Benzyl-4-benzyliminopiperidine
CID 13860894
1-Benzyl-4-(1-phenylethylimino)piperidine
CID 15402476
(S)-N-(1-benzylpiperidin-4-ylidene)-1-phenylethanamine
CID 15402477
N,N-dibenzyl-1-methyl-3-phenyl-2-propenylamine
CID 85232866
N,N-dibenzyl-3-chloropropan-1-amine
CID 18482
beta-Chloro-N,N-dibenzylphenethylamine
CID 410163
N-(2-chloroethyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3,3-diphenylprop-2-en-1-amine
CID 164786100
N-(2-chloroethyl)-N-[1-(4-fluorophenyl)ethyl]-3,3-diphenylprop-2-en-1-amine
CID 164786145
(2S)-N,N-dibenzyl-1-benzylimino-3-phenylpropan-2-amine
CID 11112554
(2S)-N-benzyl-2-(dibenzylamino)propan-1-imine oxide
CID 11142895
(2R)-N,N-dibenzyl-3-benzylimino-1-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutan-2-amine
CID 11409830

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dibenzyl-3-benzylimino-4-chlorobutan-2-amine?
The IUPAC name of (2S)-N,N-dibenzyl-3-benzylimino-4-chlorobutan-2-amine (CID 10715468) is (2S)-N,N-dibenzyl-3-benzylimino-4-chlorobutan-2-amine.
What is the SMILES notation for (2S)-N,N-dibenzyl-3-benzylimino-4-chlorobutan-2-amine?
The canonical SMILES for (2S)-N,N-dibenzyl-3-benzylimino-4-chlorobutan-2-amine is C[C@@H](/C(CCl)=N/Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-N,N-dibenzyl-3-benzylimino-4-chlorobutan-2-amine?
The InChIKey is ZSKRIYXNXVVTMH-WOSBWRHYSA-N. The full InChI is InChI=1S/C25H27ClN2/c1-21(25(17-26)27-18-22-11-5-2-6-12-22)28(19-23-13-7-3-8-14-23)20-24-15-9-4-10-16-24/h2-16,21H,17-20H2,1H3/b27-25+/t21-/m0/s1.
What are the key properties of (2S)-N,N-dibenzyl-3-benzylimino-4-chlorobutan-2-amine?
(2S)-N,N-dibenzyl-3-benzylimino-4-chlorobutan-2-amine has a molecular weight of 390.96 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dibenzyl-3-benzylimino-4-chlorobutan-2-amine is sourced from PubChem (CID 10715468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).