N,N-dibenzyl-4-chloro-3-prop-2-enyliminobutan-2-amine

C21H25ClN2 — CID 85206998

IUPACN,N-dibenzyl-4-chloro-3-prop-2-enyliminobutan-2-amine
SMILESC=CC/N=C(\CCl)C(C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H25ClN2/c1-3-14-23-21(15-22)18(2)24(16-19-10-6-4-7-11-19)17-20-12-8-5-9-13-20/h3-13,18H,1,14-17H2,2H3/b23-21+
InChIKeyLZCFXXVKYLXRDG-XTQSDGFTSA-N
MW340.90 g/mol
LogP4.94
Rot. Bonds9

About N,N-dibenzyl-4-chloro-3-prop-2-enyliminobutan-2-amine

N,N-dibenzyl-4-chloro-3-prop-2-enyliminobutan-2-amine (PubChem CID 85206998) has the molecular formula C21H25ClN2 and a molecular weight of 340.90 g/mol. Its IUPAC name is N,N-dibenzyl-4-chloro-3-prop-2-enyliminobutan-2-amine.

Molecular Properties

Compound NameN,N-dibenzyl-4-chloro-3-prop-2-enyliminobutan-2-amine
PubChem CID85206998
Molecular FormulaC21H25ClN2
Molecular Weight340.90 g/mol
Exact Mass340.17
IUPAC NameN,N-dibenzyl-4-chloro-3-prop-2-enyliminobutan-2-amine
SMILESC=CC/N=C(\CCl)C(C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H25ClN2/c1-3-14-23-21(15-22)18(2)24(16-19-10-6-4-7-11-19)17-20-12-8-5-9-13-20/h3-13,18H,1,14-17H2,2H3/b23-21+
InChIKeyLZCFXXVKYLXRDG-XTQSDGFTSA-N
XLogP4.94
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.90
LogP ≤ 54.94
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-4-chloro-3-prop-2-enyliminobutan-2-amine?
The IUPAC name of N,N-dibenzyl-4-chloro-3-prop-2-enyliminobutan-2-amine (CID 85206998) is N,N-dibenzyl-4-chloro-3-prop-2-enyliminobutan-2-amine.
What is the SMILES notation for N,N-dibenzyl-4-chloro-3-prop-2-enyliminobutan-2-amine?
The canonical SMILES for N,N-dibenzyl-4-chloro-3-prop-2-enyliminobutan-2-amine is C=CC/N=C(\CCl)C(C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-4-chloro-3-prop-2-enyliminobutan-2-amine?
The InChIKey is LZCFXXVKYLXRDG-XTQSDGFTSA-N. The full InChI is InChI=1S/C21H25ClN2/c1-3-14-23-21(15-22)18(2)24(16-19-10-6-4-7-11-19)17-20-12-8-5-9-13-20/h3-13,18H,1,14-17H2,2H3/b23-21+.
What are the key properties of N,N-dibenzyl-4-chloro-3-prop-2-enyliminobutan-2-amine?
N,N-dibenzyl-4-chloro-3-prop-2-enyliminobutan-2-amine has a molecular weight of 340.90 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-4-chloro-3-prop-2-enyliminobutan-2-amine is sourced from PubChem (CID 85206998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).