(2S)-N,N-dibenzyl-4-chloro-3-cyclohexyliminobutan-2-amine

C24H31ClN2 — CID 10619963

IUPAC(2S)-N,N-dibenzyl-4-chloro-3-cyclohexyliminobutan-2-amine
SMILESC[C@@H](/C(CCl)=N/C1CCCCC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H31ClN2/c1-20(24(17-25)26-23-15-9-4-10-16-23)27(18-21-11-5-2-6-12-21)19-22-13-7-3-8-14-22/h2-3,5-8,11-14,20,23H,4,9-10,15-19H2,1H3/b26-24+/t20-/m0/s1
InChIKeyZNIMASKPROBOMR-TVZLLBDRSA-N
MW382.98 g/mol
LogP6.09
Rot. Bonds8

About (2S)-N,N-dibenzyl-4-chloro-3-cyclohexyliminobutan-2-amine

(2S)-N,N-dibenzyl-4-chloro-3-cyclohexyliminobutan-2-amine (PubChem CID 10619963) has the molecular formula C24H31ClN2 and a molecular weight of 382.98 g/mol. Its IUPAC name is (2S)-N,N-dibenzyl-4-chloro-3-cyclohexyliminobutan-2-amine.

Molecular Properties

Compound Name(2S)-N,N-dibenzyl-4-chloro-3-cyclohexyliminobutan-2-amine
PubChem CID10619963
Molecular FormulaC24H31ClN2
Molecular Weight382.98 g/mol
Exact Mass382.22
IUPAC Name(2S)-N,N-dibenzyl-4-chloro-3-cyclohexyliminobutan-2-amine
SMILESC[C@@H](/C(CCl)=N/C1CCCCC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H31ClN2/c1-20(24(17-25)26-23-15-9-4-10-16-23)27(18-21-11-5-2-6-12-21)19-22-13-7-3-8-14-22/h2-3,5-8,11-14,20,23H,4,9-10,15-19H2,1H3/b26-24+/t20-/m0/s1
InChIKeyZNIMASKPROBOMR-TVZLLBDRSA-N
XLogP6.09
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.98
LogP ≤ 56.09
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

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-3-chloropropan-1-amine
CID 18482
N,N-dibenzyl-2-chloropropan-1-amine
CID 38378
Dibenzyl-(2-chloroethyl)-methylazanium
CID 46759
beta-Chloro-N,N-dibenzylphenethylamine
CID 410163
(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
(1E)-N-Benzyl-1-[1-(chloromethyl)cyclohexyl]ethan-1-imine
CID 13694805
(2S)-N,N-dibenzyl-1-benzyliminopropan-2-amine
CID 14791975
(2S)-N,N-dibenzyl-1-benzylimino-3-methylbutan-2-amine
CID 14791978

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dibenzyl-4-chloro-3-cyclohexyliminobutan-2-amine?
The IUPAC name of (2S)-N,N-dibenzyl-4-chloro-3-cyclohexyliminobutan-2-amine (CID 10619963) is (2S)-N,N-dibenzyl-4-chloro-3-cyclohexyliminobutan-2-amine.
What is the SMILES notation for (2S)-N,N-dibenzyl-4-chloro-3-cyclohexyliminobutan-2-amine?
The canonical SMILES for (2S)-N,N-dibenzyl-4-chloro-3-cyclohexyliminobutan-2-amine is C[C@@H](/C(CCl)=N/C1CCCCC1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-N,N-dibenzyl-4-chloro-3-cyclohexyliminobutan-2-amine?
The InChIKey is ZNIMASKPROBOMR-TVZLLBDRSA-N. The full InChI is InChI=1S/C24H31ClN2/c1-20(24(17-25)26-23-15-9-4-10-16-23)27(18-21-11-5-2-6-12-21)19-22-13-7-3-8-14-22/h2-3,5-8,11-14,20,23H,4,9-10,15-19H2,1H3/b26-24+/t20-/m0/s1.
What are the key properties of (2S)-N,N-dibenzyl-4-chloro-3-cyclohexyliminobutan-2-amine?
(2S)-N,N-dibenzyl-4-chloro-3-cyclohexyliminobutan-2-amine has a molecular weight of 382.98 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dibenzyl-4-chloro-3-cyclohexyliminobutan-2-amine is sourced from PubChem (CID 10619963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).