N'-(4-chlorobut-2-enyl)-N,N,N'-trimethylpropane-1,3-diamine

C10H21ClN2 — CID 77051248

IUPACN'-(4-chlorobut-2-enyl)-N,N,N'-trimethylpropane-1,3-diamine
SMILESCN(C)CCCN(C)CC=CCCl
InChIInChI=1S/C10H21ClN2/c1-12(2)8-6-10-13(3)9-5-4-7-11/h4-5H,6-10H2,1-3H3
InChIKeyJSJMJMNEXWHMII-UHFFFAOYSA-N
MW204.75 g/mol
LogP1.66
Rot. Bonds7

About N'-(4-chlorobut-2-enyl)-N,N,N'-trimethylpropane-1,3-diamine

N'-(4-chlorobut-2-enyl)-N,N,N'-trimethylpropane-1,3-diamine (PubChem CID 77051248) has the molecular formula C10H21ClN2 and a molecular weight of 204.75 g/mol. Its IUPAC name is N'-(4-chlorobut-2-enyl)-N,N,N'-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(4-chlorobut-2-enyl)-N,N,N'-trimethylpropane-1,3-diamine
PubChem CID77051248
Molecular FormulaC10H21ClN2
Molecular Weight204.75 g/mol
Exact Mass204.14
IUPAC NameN'-(4-chlorobut-2-enyl)-N,N,N'-trimethylpropane-1,3-diamine
SMILESCN(C)CCCN(C)CC=CCCl
InChIInChI=1S/C10H21ClN2/c1-12(2)8-6-10-13(3)9-5-4-7-11/h4-5H,6-10H2,1-3H3
InChIKeyJSJMJMNEXWHMII-UHFFFAOYSA-N
XLogP1.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.75
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(E)-4-[3-(dimethylamino)propyl-methylamino]but-2-enoic acid
CID 63693869
N'-[3-(dimethylamino)propyl]-N,N,N'-trimethylpropane-1,3-diamine;ethane
CID 171793143
N'-(5-chloropentyl)-N,N,N'-trimethylpropane-1,3-diamine
CID 63700093
N'-[3-(dimethylamino)propyl]-N,N,N'-trimethylbutane-1,4-diamine;trihydrochloride
CID 131875706
(E)-N,N-dibutyl-4-chlorobut-2-en-1-amine
CID 64681695
N,N'-bis[2-(dimethylamino)ethyl]-N,N'-dimethylpropane-1,3-diamine
CID 547219
N-[3-[3-(dimethylamino)propyl-methylamino]propyl]-N-methylhydroxylamine
CID 176937078
N'-ethyl-N,N,N'-trimethylpropane-1,3-diamine;propane
CID 142350934
N,N,N'-trimethyl-N'-[3-[methyl(propyl)amino]propyl]propane-1,3-diamine
CID 20621536
N'-[2-(2-chloroethoxy)ethyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63699930
3-chloro-N-methyl-N-prop-2-enylpropan-1-amine
CID 94252089
N,N,N'-trimethyl-N'-[(Z)-octadec-9-enyl]propane-1,3-diamine
CID 6437658

Frequently Asked Questions

What is the IUPAC name of N'-(4-chlorobut-2-enyl)-N,N,N'-trimethylpropane-1,3-diamine?
The IUPAC name of N'-(4-chlorobut-2-enyl)-N,N,N'-trimethylpropane-1,3-diamine (CID 77051248) is N'-(4-chlorobut-2-enyl)-N,N,N'-trimethylpropane-1,3-diamine.
What is the SMILES notation for N'-(4-chlorobut-2-enyl)-N,N,N'-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-(4-chlorobut-2-enyl)-N,N,N'-trimethylpropane-1,3-diamine is CN(C)CCCN(C)CC=CCCl.
What is the InChIKey of N'-(4-chlorobut-2-enyl)-N,N,N'-trimethylpropane-1,3-diamine?
The InChIKey is JSJMJMNEXWHMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21ClN2/c1-12(2)8-6-10-13(3)9-5-4-7-11/h4-5H,6-10H2,1-3H3.
What are the key properties of N'-(4-chlorobut-2-enyl)-N,N,N'-trimethylpropane-1,3-diamine?
N'-(4-chlorobut-2-enyl)-N,N,N'-trimethylpropane-1,3-diamine has a molecular weight of 204.75 g/mol, XLogP of 1.66, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chlorobut-2-enyl)-N,N,N'-trimethylpropane-1,3-diamine is sourced from PubChem (CID 77051248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).