(3E,4Z)-3-ethylidene-N-methyl-N-propan-2-ylhepta-1,4-dien-2-amine

C13H23N — CID 129166841

IUPAC(3E,4Z)-3-ethylidene-N-methyl-N-propan-2-ylhepta-1,4-dien-2-amine
SMILESC=C(C(/C=C\CC)=C/C)N(C)C(C)C
InChIInChI=1S/C13H23N/c1-7-9-10-13(8-2)12(5)14(6)11(3)4/h8-11H,5,7H2,1-4,6H3/b10-9-,13-8+
InChIKeyOMRMMLYJESBCEM-ZSEITYQVSA-N
MW193.33 g/mol
LogP3.75
Rot. Bonds5

About (3E,4Z)-3-ethylidene-N-methyl-N-propan-2-ylhepta-1,4-dien-2-amine

(3E,4Z)-3-ethylidene-N-methyl-N-propan-2-ylhepta-1,4-dien-2-amine (PubChem CID 129166841) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is (3E,4Z)-3-ethylidene-N-methyl-N-propan-2-ylhepta-1,4-dien-2-amine.

Molecular Properties

Compound Name(3E,4Z)-3-ethylidene-N-methyl-N-propan-2-ylhepta-1,4-dien-2-amine
PubChem CID129166841
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name(3E,4Z)-3-ethylidene-N-methyl-N-propan-2-ylhepta-1,4-dien-2-amine
SMILESC=C(C(/C=C\CC)=C/C)N(C)C(C)C
InChIInChI=1S/C13H23N/c1-7-9-10-13(8-2)12(5)14(6)11(3)4/h8-11H,5,7H2,1-4,6H3/b10-9-,13-8+
InChIKeyOMRMMLYJESBCEM-ZSEITYQVSA-N
XLogP3.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,4Z)-3-ethylidene-N-methyl-N-propan-2-ylhepta-1,4-dien-2-amine?
The IUPAC name of (3E,4Z)-3-ethylidene-N-methyl-N-propan-2-ylhepta-1,4-dien-2-amine (CID 129166841) is (3E,4Z)-3-ethylidene-N-methyl-N-propan-2-ylhepta-1,4-dien-2-amine.
What is the SMILES notation for (3E,4Z)-3-ethylidene-N-methyl-N-propan-2-ylhepta-1,4-dien-2-amine?
The canonical SMILES for (3E,4Z)-3-ethylidene-N-methyl-N-propan-2-ylhepta-1,4-dien-2-amine is C=C(C(/C=C\CC)=C/C)N(C)C(C)C.
What is the InChIKey of (3E,4Z)-3-ethylidene-N-methyl-N-propan-2-ylhepta-1,4-dien-2-amine?
The InChIKey is OMRMMLYJESBCEM-ZSEITYQVSA-N. The full InChI is InChI=1S/C13H23N/c1-7-9-10-13(8-2)12(5)14(6)11(3)4/h8-11H,5,7H2,1-4,6H3/b10-9-,13-8+.
What are the key properties of (3E,4Z)-3-ethylidene-N-methyl-N-propan-2-ylhepta-1,4-dien-2-amine?
(3E,4Z)-3-ethylidene-N-methyl-N-propan-2-ylhepta-1,4-dien-2-amine has a molecular weight of 193.33 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z)-3-ethylidene-N-methyl-N-propan-2-ylhepta-1,4-dien-2-amine is sourced from PubChem (CID 129166841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).