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

C12H24ClN — CID 64681695

IUPAC(E)-N,N-dibutyl-4-chlorobut-2-en-1-amine
SMILESCCCCN(C/C=C/CCl)CCCC
InChIInChI=1S/C12H24ClN/c1-3-5-10-14(11-6-4-2)12-8-7-9-13/h7-8H,3-6,9-12H2,1-2H3/b8-7+
InChIKeyXTCQDEYSZCXITJ-BQYQJAHWSA-N
MW217.78 g/mol
LogP3.68
Rot. Bonds9

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

(E)-N,N-dibutyl-4-chlorobut-2-en-1-amine (PubChem CID 64681695) has the molecular formula C12H24ClN and a molecular weight of 217.78 g/mol. Its IUPAC name is (E)-N,N-dibutyl-4-chlorobut-2-en-1-amine.

Molecular Properties

Compound Name(E)-N,N-dibutyl-4-chlorobut-2-en-1-amine
PubChem CID64681695
Molecular FormulaC12H24ClN
Molecular Weight217.78 g/mol
Exact Mass217.16
IUPAC Name(E)-N,N-dibutyl-4-chlorobut-2-en-1-amine
SMILESCCCCN(C/C=C/CCl)CCCC
InChIInChI=1S/C12H24ClN/c1-3-5-10-14(11-6-4-2)12-8-7-9-13/h7-8H,3-6,9-12H2,1-2H3/b8-7+
InChIKeyXTCQDEYSZCXITJ-BQYQJAHWSA-N
XLogP3.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.78
LogP ≤ 53.68
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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Related Compounds

N,N-dibutylocta-2,7-dien-1-amine
CID 5043810
N-butyl-N-nona-2,8-dienylnona-2,8-dien-1-amine
CID 142769563
N-but-2-enyl-N-dodecyldodecan-1-amine;hydrobromide
CID 173009640
lithium;N-[(E)-but-2-enyl]-N-octyloctan-1-amine;hydride
CID 174719657
lithium (Z)-N,N-dibutyl-3-methanidylbut-2-en-1-amine
CID 90302197
N,N-dibutylbutan-1-amine;trihydrate
CID 173345147
N,N-dibutylbutan-1-amine;tetrahydrate
CID 172865997
N,N,N',N'-tetrabutylethane-1,2-diamine
CID 5224972
1-chlorotritriacont-2-ene
CID 173457844
N,N-dibutylbutan-1-amine;hydrogen peroxide
CID 87070191
N,N-dibutylbutan-1-amine;molecular hydrogen
CID 174513596
bromomethane;N,N-dibutylbutan-1-amine
CID 87916924

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-dibutyl-4-chlorobut-2-en-1-amine?
The IUPAC name of (E)-N,N-dibutyl-4-chlorobut-2-en-1-amine (CID 64681695) is (E)-N,N-dibutyl-4-chlorobut-2-en-1-amine.
What is the SMILES notation for (E)-N,N-dibutyl-4-chlorobut-2-en-1-amine?
The canonical SMILES for (E)-N,N-dibutyl-4-chlorobut-2-en-1-amine is CCCCN(C/C=C/CCl)CCCC.
What is the InChIKey of (E)-N,N-dibutyl-4-chlorobut-2-en-1-amine?
The InChIKey is XTCQDEYSZCXITJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H24ClN/c1-3-5-10-14(11-6-4-2)12-8-7-9-13/h7-8H,3-6,9-12H2,1-2H3/b8-7+.
What are the key properties of (E)-N,N-dibutyl-4-chlorobut-2-en-1-amine?
(E)-N,N-dibutyl-4-chlorobut-2-en-1-amine has a molecular weight of 217.78 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-dibutyl-4-chlorobut-2-en-1-amine is sourced from PubChem (CID 64681695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).