N'-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-N-ethyl-N,N'-dimethylethane-1,2-diamine

C13H22Cl2N2 — CID 89117794

IUPACN'-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-N-ethyl-N,N'-dimethylethane-1,2-diamine
SMILESC=C/C(Cl)=C(C(\Cl)=C/C)/N(C)CCN(C)CC
InChIInChI=1S/C13H22Cl2N2/c1-6-11(14)13(12(15)7-2)17(5)10-9-16(4)8-3/h6-7H,1,8-10H2,2-5H3/b12-7+,13-11-
InChIKeyHYVVAGGNTZQAEN-MHUJIAIDSA-N
MW277.24 g/mol
LogP3.65
Rot. Bonds7

About N'-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-N-ethyl-N,N'-dimethylethane-1,2-diamine

N'-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-N-ethyl-N,N'-dimethylethane-1,2-diamine (PubChem CID 89117794) has the molecular formula C13H22Cl2N2 and a molecular weight of 277.24 g/mol. Its IUPAC name is N'-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-N-ethyl-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-N-ethyl-N,N'-dimethylethane-1,2-diamine
PubChem CID89117794
Molecular FormulaC13H22Cl2N2
Molecular Weight277.24 g/mol
Exact Mass276.12
IUPAC NameN'-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-N-ethyl-N,N'-dimethylethane-1,2-diamine
SMILESC=C/C(Cl)=C(C(\Cl)=C/C)/N(C)CCN(C)CC
InChIInChI=1S/C13H22Cl2N2/c1-6-11(14)13(12(15)7-2)17(5)10-9-16(4)8-3/h6-7H,1,8-10H2,2-5H3/b12-7+,13-11-
InChIKeyHYVVAGGNTZQAEN-MHUJIAIDSA-N
XLogP3.65
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 53.65
H-Bond Donors ≤ 50
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'-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-N-ethyl-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N'-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-N-ethyl-N,N'-dimethylethane-1,2-diamine (CID 89117794) is N'-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-N-ethyl-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-N-ethyl-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-N-ethyl-N,N'-dimethylethane-1,2-diamine is C=C/C(Cl)=C(C(\Cl)=C/C)/N(C)CCN(C)CC.
What is the InChIKey of N'-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-N-ethyl-N,N'-dimethylethane-1,2-diamine?
The InChIKey is HYVVAGGNTZQAEN-MHUJIAIDSA-N. The full InChI is InChI=1S/C13H22Cl2N2/c1-6-11(14)13(12(15)7-2)17(5)10-9-16(4)8-3/h6-7H,1,8-10H2,2-5H3/b12-7+,13-11-.
What are the key properties of N'-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-N-ethyl-N,N'-dimethylethane-1,2-diamine?
N'-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-N-ethyl-N,N'-dimethylethane-1,2-diamine has a molecular weight of 277.24 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3Z,5E)-3,5-dichlorohepta-1,3,5-trien-4-yl]-N-ethyl-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 89117794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).