N'-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine

C11H19ClN2 — CID 142128705

IUPACN'-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
SMILESC=C/C=C(/Cl)C(=C)N(C)CCN(C)C
InChIInChI=1S/C11H19ClN2/c1-6-7-11(12)10(2)14(5)9-8-13(3)4/h6-7H,1-2,8-9H2,3-5H3/b11-7+
InChIKeyPXLFYHBPKQKZLT-YRNVUSSQSA-N
MW214.74 g/mol
LogP2.30
Rot. Bonds6

About N'-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine

N'-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 142128705) has the molecular formula C11H19ClN2 and a molecular weight of 214.74 g/mol. Its IUPAC name is N'-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID142128705
Molecular FormulaC11H19ClN2
Molecular Weight214.74 g/mol
Exact Mass214.12
IUPAC NameN'-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
SMILESC=C/C=C(/Cl)C(=C)N(C)CCN(C)C
InChIInChI=1S/C11H19ClN2/c1-6-7-11(12)10(2)14(5)9-8-13(3)4/h6-7H,1-2,8-9H2,3-5H3/b11-7+
InChIKeyPXLFYHBPKQKZLT-YRNVUSSQSA-N
XLogP2.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.74
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3E)-5-chloro-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 142099565
N'-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 142099602
N'-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 145468344
N'-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 143287780
1-methyl-6-(1-methyl-2H-pyridin-6-yl)-2H-pyridine
CID 20511065
N'-[(3E)-4-chloropenta-1,3-dien-2-yl]-N'-[(3Z)-hexa-1,3,5-trien-2-yl]-N,N-dimethylpropane-1,3-diamine
CID 59103722
N'-(4-chloropenta-1,3-dien-2-yl)-N'-hexa-1,3,5-trien-2-yl-N,N-dimethylpropane-1,3-diamine
CID 72517649
1-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-4-methylpiperazine
CID 89117777
N'-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-N-ethyl-N,N'-dimethylethane-1,2-diamine
CID 89117794
N'-hexa-1,3,5-trien-2-yl-N,N,N'-trimethylethane-1,2-diamine
CID 91160948
(2Z,4E)-3-chloro-2-N-[2-(dimethylamino)ethyl]-2-N-methylhexa-2,4-diene-2,5-diamine
CID 126609408
N-[2-[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylthiohydroxylamine
CID 132161921

Frequently Asked Questions

What is the IUPAC name of N'-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine (CID 142128705) is N'-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine is C=C/C=C(/Cl)C(=C)N(C)CCN(C)C.
What is the InChIKey of N'-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is PXLFYHBPKQKZLT-YRNVUSSQSA-N. The full InChI is InChI=1S/C11H19ClN2/c1-6-7-11(12)10(2)14(5)9-8-13(3)4/h6-7H,1-2,8-9H2,3-5H3/b11-7+.
What are the key properties of N'-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 214.74 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 142128705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).