(2E,4Z)-1-chloro-N-ethylhepta-2,4,6-trien-3-amine;chloromethane

C10H17Cl2N — CID 143063166

IUPAC(2E,4Z)-1-chloro-N-ethylhepta-2,4,6-trien-3-amine;chloromethane
SMILESC=C/C=C\C(=C/CCl)NCC.CCl
InChIInChI=1S/C9H14ClN.CH3Cl/c1-3-5-6-9(7-8-10)11-4-2;1-2/h3,5-7,11H,1,4,8H2,2H3;1H3/b6-5-,9-7+;
InChIKeyWRNUAKKDYFNVNU-HMERWLGPSA-N
MW222.16 g/mol
LogP3.32
Rot. Bonds5

About (2E,4Z)-1-chloro-N-ethylhepta-2,4,6-trien-3-amine;chloromethane

(2E,4Z)-1-chloro-N-ethylhepta-2,4,6-trien-3-amine;chloromethane (PubChem CID 143063166) has the molecular formula C10H17Cl2N and a molecular weight of 222.16 g/mol. Its IUPAC name is (2E,4Z)-1-chloro-N-ethylhepta-2,4,6-trien-3-amine;chloromethane.

Molecular Properties

Compound Name(2E,4Z)-1-chloro-N-ethylhepta-2,4,6-trien-3-amine;chloromethane
PubChem CID143063166
Molecular FormulaC10H17Cl2N
Molecular Weight222.16 g/mol
Exact Mass221.07
IUPAC Name(2E,4Z)-1-chloro-N-ethylhepta-2,4,6-trien-3-amine;chloromethane
SMILESC=C/C=C\C(=C/CCl)NCC.CCl
InChIInChI=1S/C9H14ClN.CH3Cl/c1-3-5-6-9(7-8-10)11-4-2;1-2/h3,5-7,11H,1,4,8H2,2H3;1H3/b6-5-,9-7+;
InChIKeyWRNUAKKDYFNVNU-HMERWLGPSA-N
XLogP3.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-1-chloro-N-ethylhepta-2,4,6-trien-3-amine;chloromethane?
The IUPAC name of (2E,4Z)-1-chloro-N-ethylhepta-2,4,6-trien-3-amine;chloromethane (CID 143063166) is (2E,4Z)-1-chloro-N-ethylhepta-2,4,6-trien-3-amine;chloromethane.
What is the SMILES notation for (2E,4Z)-1-chloro-N-ethylhepta-2,4,6-trien-3-amine;chloromethane?
The canonical SMILES for (2E,4Z)-1-chloro-N-ethylhepta-2,4,6-trien-3-amine;chloromethane is C=C/C=C\C(=C/CCl)NCC.CCl.
What is the InChIKey of (2E,4Z)-1-chloro-N-ethylhepta-2,4,6-trien-3-amine;chloromethane?
The InChIKey is WRNUAKKDYFNVNU-HMERWLGPSA-N. The full InChI is InChI=1S/C9H14ClN.CH3Cl/c1-3-5-6-9(7-8-10)11-4-2;1-2/h3,5-7,11H,1,4,8H2,2H3;1H3/b6-5-,9-7+;.
What are the key properties of (2E,4Z)-1-chloro-N-ethylhepta-2,4,6-trien-3-amine;chloromethane?
(2E,4Z)-1-chloro-N-ethylhepta-2,4,6-trien-3-amine;chloromethane has a molecular weight of 222.16 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-1-chloro-N-ethylhepta-2,4,6-trien-3-amine;chloromethane is sourced from PubChem (CID 143063166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).