(3Z)-N-buta-1,3-dien-2-yl-N-methylhepta-1,3-dien-2-amine

C12H19N — CID 126680851

IUPAC(3Z)-N-buta-1,3-dien-2-yl-N-methylhepta-1,3-dien-2-amine
SMILESC=CC(=C)N(C)C(=C)/C=C\CCC
InChIInChI=1S/C12H19N/c1-6-8-9-10-12(4)13(5)11(3)7-2/h7,9-10H,2-4,6,8H2,1,5H3/b10-9-
InChIKeyQJKDERVRIIACMA-KTKRTIGZSA-N
MW177.29 g/mol
LogP3.49
Rot. Bonds6

About (3Z)-N-buta-1,3-dien-2-yl-N-methylhepta-1,3-dien-2-amine

(3Z)-N-buta-1,3-dien-2-yl-N-methylhepta-1,3-dien-2-amine (PubChem CID 126680851) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is (3Z)-N-buta-1,3-dien-2-yl-N-methylhepta-1,3-dien-2-amine.

Molecular Properties

Compound Name(3Z)-N-buta-1,3-dien-2-yl-N-methylhepta-1,3-dien-2-amine
PubChem CID126680851
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name(3Z)-N-buta-1,3-dien-2-yl-N-methylhepta-1,3-dien-2-amine
SMILESC=CC(=C)N(C)C(=C)/C=C\CCC
InChIInChI=1S/C12H19N/c1-6-8-9-10-12(4)13(5)11(3)7-2/h7,9-10H,2-4,6,8H2,1,5H3/b10-9-
InChIKeyQJKDERVRIIACMA-KTKRTIGZSA-N
XLogP3.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.49
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 (3Z)-N-buta-1,3-dien-2-yl-N-methylhepta-1,3-dien-2-amine?
The IUPAC name of (3Z)-N-buta-1,3-dien-2-yl-N-methylhepta-1,3-dien-2-amine (CID 126680851) is (3Z)-N-buta-1,3-dien-2-yl-N-methylhepta-1,3-dien-2-amine.
What is the SMILES notation for (3Z)-N-buta-1,3-dien-2-yl-N-methylhepta-1,3-dien-2-amine?
The canonical SMILES for (3Z)-N-buta-1,3-dien-2-yl-N-methylhepta-1,3-dien-2-amine is C=CC(=C)N(C)C(=C)/C=C\CCC.
What is the InChIKey of (3Z)-N-buta-1,3-dien-2-yl-N-methylhepta-1,3-dien-2-amine?
The InChIKey is QJKDERVRIIACMA-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H19N/c1-6-8-9-10-12(4)13(5)11(3)7-2/h7,9-10H,2-4,6,8H2,1,5H3/b10-9-.
What are the key properties of (3Z)-N-buta-1,3-dien-2-yl-N-methylhepta-1,3-dien-2-amine?
(3Z)-N-buta-1,3-dien-2-yl-N-methylhepta-1,3-dien-2-amine has a molecular weight of 177.29 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-buta-1,3-dien-2-yl-N-methylhepta-1,3-dien-2-amine is sourced from PubChem (CID 126680851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).