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

C10H17ClN2 — CID 142349508

IUPACN'-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-N,N'-dimethylethane-1,2-diamine
SMILESC=C/C=C(/Cl)C(=C)N(C)CCNC
InChIInChI=1S/C10H17ClN2/c1-5-6-10(11)9(2)13(4)8-7-12-3/h5-6,12H,1-2,7-8H2,3-4H3/b10-6+
InChIKeyAXPIINNKIKOSDE-UXBLZVDNSA-N
MW200.71 g/mol
LogP1.96
Rot. Bonds6

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

N'-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-N,N'-dimethylethane-1,2-diamine (PubChem CID 142349508) has the molecular formula C10H17ClN2 and a molecular weight of 200.71 g/mol. Its IUPAC name is N'-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-N,N'-dimethylethane-1,2-diamine
PubChem CID142349508
Molecular FormulaC10H17ClN2
Molecular Weight200.71 g/mol
Exact Mass200.11
IUPAC NameN'-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-N,N'-dimethylethane-1,2-diamine
SMILESC=C/C=C(/Cl)C(=C)N(C)CCNC
InChIInChI=1S/C10H17ClN2/c1-5-6-10(11)9(2)13(4)8-7-12-3/h5-6,12H,1-2,7-8H2,3-4H3/b10-6+
InChIKeyAXPIINNKIKOSDE-UXBLZVDNSA-N
XLogP1.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.71
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-N,N'-dimethylethane-1,2-diamine (CID 142349508) is N'-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-N,N'-dimethylethane-1,2-diamine is C=C/C=C(/Cl)C(=C)N(C)CCNC.
What is the InChIKey of N'-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-N,N'-dimethylethane-1,2-diamine?
The InChIKey is AXPIINNKIKOSDE-UXBLZVDNSA-N. The full InChI is InChI=1S/C10H17ClN2/c1-5-6-10(11)9(2)13(4)8-7-12-3/h5-6,12H,1-2,7-8H2,3-4H3/b10-6+.
What are the key properties of N'-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-N,N'-dimethylethane-1,2-diamine?
N'-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-N,N'-dimethylethane-1,2-diamine has a molecular weight of 200.71 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 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'-dimethylethane-1,2-diamine is sourced from PubChem (CID 142349508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).