(3Z,4Z)-6-chloro-N,N-dimethyl-3-[1-(methylideneamino)ethylidene]hepta-1,4-dien-2-amine

C12H19ClN2 — CID 90291323

IUPAC(3Z,4Z)-6-chloro-N,N-dimethyl-3-[1-(methylideneamino)ethylidene]hepta-1,4-dien-2-amine
SMILESC=N/C(C)=C(/C=C\C(C)Cl)C(=C)N(C)C
InChIInChI=1S/C12H19ClN2/c1-9(13)7-8-12(10(2)14-4)11(3)15(5)6/h7-9H,3-4H2,1-2,5-6H3/b8-7-,12-10-
InChIKeyXFZGCETWUDVIRQ-ZMBXXGKISA-N
MW226.75 g/mol
LogP3.22
Rot. Bonds5

About (3Z,4Z)-6-chloro-N,N-dimethyl-3-[1-(methylideneamino)ethylidene]hepta-1,4-dien-2-amine

(3Z,4Z)-6-chloro-N,N-dimethyl-3-[1-(methylideneamino)ethylidene]hepta-1,4-dien-2-amine (PubChem CID 90291323) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is (3Z,4Z)-6-chloro-N,N-dimethyl-3-[1-(methylideneamino)ethylidene]hepta-1,4-dien-2-amine.

Molecular Properties

Compound Name(3Z,4Z)-6-chloro-N,N-dimethyl-3-[1-(methylideneamino)ethylidene]hepta-1,4-dien-2-amine
PubChem CID90291323
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC Name(3Z,4Z)-6-chloro-N,N-dimethyl-3-[1-(methylideneamino)ethylidene]hepta-1,4-dien-2-amine
SMILESC=N/C(C)=C(/C=C\C(C)Cl)C(=C)N(C)C
InChIInChI=1S/C12H19ClN2/c1-9(13)7-8-12(10(2)14-4)11(3)15(5)6/h7-9H,3-4H2,1-2,5-6H3/b8-7-,12-10-
InChIKeyXFZGCETWUDVIRQ-ZMBXXGKISA-N
XLogP3.22
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,4Z)-6-chloro-N,N-dimethyl-3-[1-(methylideneamino)ethylidene]hepta-1,4-dien-2-amine?
The IUPAC name of (3Z,4Z)-6-chloro-N,N-dimethyl-3-[1-(methylideneamino)ethylidene]hepta-1,4-dien-2-amine (CID 90291323) is (3Z,4Z)-6-chloro-N,N-dimethyl-3-[1-(methylideneamino)ethylidene]hepta-1,4-dien-2-amine.
What is the SMILES notation for (3Z,4Z)-6-chloro-N,N-dimethyl-3-[1-(methylideneamino)ethylidene]hepta-1,4-dien-2-amine?
The canonical SMILES for (3Z,4Z)-6-chloro-N,N-dimethyl-3-[1-(methylideneamino)ethylidene]hepta-1,4-dien-2-amine is C=N/C(C)=C(/C=C\C(C)Cl)C(=C)N(C)C.
What is the InChIKey of (3Z,4Z)-6-chloro-N,N-dimethyl-3-[1-(methylideneamino)ethylidene]hepta-1,4-dien-2-amine?
The InChIKey is XFZGCETWUDVIRQ-ZMBXXGKISA-N. The full InChI is InChI=1S/C12H19ClN2/c1-9(13)7-8-12(10(2)14-4)11(3)15(5)6/h7-9H,3-4H2,1-2,5-6H3/b8-7-,12-10-.
What are the key properties of (3Z,4Z)-6-chloro-N,N-dimethyl-3-[1-(methylideneamino)ethylidene]hepta-1,4-dien-2-amine?
(3Z,4Z)-6-chloro-N,N-dimethyl-3-[1-(methylideneamino)ethylidene]hepta-1,4-dien-2-amine has a molecular weight of 226.75 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4Z)-6-chloro-N,N-dimethyl-3-[1-(methylideneamino)ethylidene]hepta-1,4-dien-2-amine is sourced from PubChem (CID 90291323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).