(E,4Z)-3-chloro-4-[1-[2-methylpropyl(propyl)amino]ethenylimino]but-2-en-2-amine

C13H24ClN3 — CID 163367935

IUPAC(E,4Z)-3-chloro-4-[1-[2-methylpropyl(propyl)amino]ethenylimino]but-2-en-2-amine
SMILESC=C(/N=C\C(Cl)=C(\C)N)N(CCC)CC(C)C
InChIInChI=1S/C13H24ClN3/c1-6-7-17(9-10(2)3)12(5)16-8-13(14)11(4)15/h8,10H,5-7,9,15H2,1-4H3/b13-11+,16-8-
InChIKeyJDQXXNMSVSIKIN-QMAJRGFASA-N
MW257.81 g/mol
LogP3.33
Rot. Bonds7

About (E,4Z)-3-chloro-4-[1-[2-methylpropyl(propyl)amino]ethenylimino]but-2-en-2-amine

(E,4Z)-3-chloro-4-[1-[2-methylpropyl(propyl)amino]ethenylimino]but-2-en-2-amine (PubChem CID 163367935) has the molecular formula C13H24ClN3 and a molecular weight of 257.81 g/mol. Its IUPAC name is (E,4Z)-3-chloro-4-[1-[2-methylpropyl(propyl)amino]ethenylimino]but-2-en-2-amine.

Molecular Properties

Compound Name(E,4Z)-3-chloro-4-[1-[2-methylpropyl(propyl)amino]ethenylimino]but-2-en-2-amine
PubChem CID163367935
Molecular FormulaC13H24ClN3
Molecular Weight257.81 g/mol
Exact Mass257.17
IUPAC Name(E,4Z)-3-chloro-4-[1-[2-methylpropyl(propyl)amino]ethenylimino]but-2-en-2-amine
SMILESC=C(/N=C\C(Cl)=C(\C)N)N(CCC)CC(C)C
InChIInChI=1S/C13H24ClN3/c1-6-7-17(9-10(2)3)12(5)16-8-13(14)11(4)15/h8,10H,5-7,9,15H2,1-4H3/b13-11+,16-8-
InChIKeyJDQXXNMSVSIKIN-QMAJRGFASA-N
XLogP3.33
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.81
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethane;2-methyl-N-prop-1-en-2-yl-N-propylpropan-1-amine
CID 177155599
3-methyl-2-methylidene-N-prop-1-en-2-yl-N-propylbutan-1-amine
CID 167290517
carbamothioic S-acid;S-ethyl N,N-bis(2-methylpropyl)carbamothioate;S-ethyl N,N-dipropylcarbamothioate
CID 88676434
N'-[1-[(Z)-2-chloroprop-2-enylideneamino]ethenyl]-N-ethyl-N,N'-dimethylethane-1,2-diamine
CID 156729528
N'-hydroxy-3-[2-methylbutyl(2-methylpropyl)amino]propanimidamide
CID 76935617
(2S)-3-methyl-N,N-dipropylbut-3-en-2-amine
CID 88994532
1-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-2-propylguanidine
CID 62363683
3,3-dimethyl-N-(2-methylpropyl)-N-propylbutanamide
CID 18736157
3-chloro-N-ethyl-2-methyl-N-propylbut-3-en-1-amine
CID 123222105
1-[2-methylpropyl(propyl)amino]propan-2-ol
CID 145414853
N'-hydroxy-3-[2-methylpentyl(2-methylpropyl)amino]propanimidamide
CID 76937907
N-(3-methylbutyl)-N-propylhepta-1,6-dien-2-amine
CID 145373050

Frequently Asked Questions

What is the IUPAC name of (E,4Z)-3-chloro-4-[1-[2-methylpropyl(propyl)amino]ethenylimino]but-2-en-2-amine?
The IUPAC name of (E,4Z)-3-chloro-4-[1-[2-methylpropyl(propyl)amino]ethenylimino]but-2-en-2-amine (CID 163367935) is (E,4Z)-3-chloro-4-[1-[2-methylpropyl(propyl)amino]ethenylimino]but-2-en-2-amine.
What is the SMILES notation for (E,4Z)-3-chloro-4-[1-[2-methylpropyl(propyl)amino]ethenylimino]but-2-en-2-amine?
The canonical SMILES for (E,4Z)-3-chloro-4-[1-[2-methylpropyl(propyl)amino]ethenylimino]but-2-en-2-amine is C=C(/N=C\C(Cl)=C(\C)N)N(CCC)CC(C)C.
What is the InChIKey of (E,4Z)-3-chloro-4-[1-[2-methylpropyl(propyl)amino]ethenylimino]but-2-en-2-amine?
The InChIKey is JDQXXNMSVSIKIN-QMAJRGFASA-N. The full InChI is InChI=1S/C13H24ClN3/c1-6-7-17(9-10(2)3)12(5)16-8-13(14)11(4)15/h8,10H,5-7,9,15H2,1-4H3/b13-11+,16-8-.
What are the key properties of (E,4Z)-3-chloro-4-[1-[2-methylpropyl(propyl)amino]ethenylimino]but-2-en-2-amine?
(E,4Z)-3-chloro-4-[1-[2-methylpropyl(propyl)amino]ethenylimino]but-2-en-2-amine has a molecular weight of 257.81 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4Z)-3-chloro-4-[1-[2-methylpropyl(propyl)amino]ethenylimino]but-2-en-2-amine is sourced from PubChem (CID 163367935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).