(E)-N,N-dibenzyl-4-chlorobut-2-en-1-amine

C18H20ClN — CID 64681900

IUPAC(E)-N,N-dibenzyl-4-chlorobut-2-en-1-amine
SMILESClC/C=C/CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H20ClN/c19-13-7-8-14-20(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18/h1-12H,13-16H2/b8-7+
InChIKeyVPFVXVIULBQLPW-BQYQJAHWSA-N
MW285.82 g/mol
LogP4.48
Rot. Bonds7

About (E)-N,N-dibenzyl-4-chlorobut-2-en-1-amine

(E)-N,N-dibenzyl-4-chlorobut-2-en-1-amine (PubChem CID 64681900) has the molecular formula C18H20ClN and a molecular weight of 285.82 g/mol. Its IUPAC name is (E)-N,N-dibenzyl-4-chlorobut-2-en-1-amine.

Molecular Properties

Compound Name(E)-N,N-dibenzyl-4-chlorobut-2-en-1-amine
PubChem CID64681900
Molecular FormulaC18H20ClN
Molecular Weight285.82 g/mol
Exact Mass285.13
IUPAC Name(E)-N,N-dibenzyl-4-chlorobut-2-en-1-amine
SMILESClC/C=C/CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H20ClN/c19-13-7-8-14-20(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18/h1-12H,13-16H2/b8-7+
InChIKeyVPFVXVIULBQLPW-BQYQJAHWSA-N
XLogP4.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.82
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N,N-dibenzyl-4-chlorobut-2-en-1-amine?
The IUPAC name of (E)-N,N-dibenzyl-4-chlorobut-2-en-1-amine (CID 64681900) is (E)-N,N-dibenzyl-4-chlorobut-2-en-1-amine.
What is the SMILES notation for (E)-N,N-dibenzyl-4-chlorobut-2-en-1-amine?
The canonical SMILES for (E)-N,N-dibenzyl-4-chlorobut-2-en-1-amine is ClC/C=C/CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (E)-N,N-dibenzyl-4-chlorobut-2-en-1-amine?
The InChIKey is VPFVXVIULBQLPW-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H20ClN/c19-13-7-8-14-20(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18/h1-12H,13-16H2/b8-7+.
What are the key properties of (E)-N,N-dibenzyl-4-chlorobut-2-en-1-amine?
(E)-N,N-dibenzyl-4-chlorobut-2-en-1-amine has a molecular weight of 285.82 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-dibenzyl-4-chlorobut-2-en-1-amine is sourced from PubChem (CID 64681900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).