(1E)-N-ethyl-2-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]buta-1,3-dien-1-amine

C12H19N — CID 140526064

IUPAC(1E)-N-ethyl-2-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]buta-1,3-dien-1-amine
SMILESC=C/C(C)=C/N(/C=C(\C)C=C)CC
InChIInChI=1S/C12H19N/c1-6-11(4)9-13(8-3)10-12(5)7-2/h6-7,9-10H,1-2,8H2,3-5H3/b11-9+,12-10+
InChIKeySNXHWVRZYVLQGH-WGDLNXRISA-N
MW177.29 g/mol
LogP3.49
Rot. Bonds5

About (1E)-N-ethyl-2-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]buta-1,3-dien-1-amine

(1E)-N-ethyl-2-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]buta-1,3-dien-1-amine (PubChem CID 140526064) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is (1E)-N-ethyl-2-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]buta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E)-N-ethyl-2-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]buta-1,3-dien-1-amine
PubChem CID140526064
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name(1E)-N-ethyl-2-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]buta-1,3-dien-1-amine
SMILESC=C/C(C)=C/N(/C=C(\C)C=C)CC
InChIInChI=1S/C12H19N/c1-6-11(4)9-13(8-3)10-12(5)7-2/h6-7,9-10H,1-2,8H2,3-5H3/b11-9+,12-10+
InChIKeySNXHWVRZYVLQGH-WGDLNXRISA-N
XLogP3.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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 (1E)-N-ethyl-2-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]buta-1,3-dien-1-amine?
The IUPAC name of (1E)-N-ethyl-2-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]buta-1,3-dien-1-amine (CID 140526064) is (1E)-N-ethyl-2-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]buta-1,3-dien-1-amine.
What is the SMILES notation for (1E)-N-ethyl-2-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]buta-1,3-dien-1-amine?
The canonical SMILES for (1E)-N-ethyl-2-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]buta-1,3-dien-1-amine is C=C/C(C)=C/N(/C=C(\C)C=C)CC.
What is the InChIKey of (1E)-N-ethyl-2-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]buta-1,3-dien-1-amine?
The InChIKey is SNXHWVRZYVLQGH-WGDLNXRISA-N. The full InChI is InChI=1S/C12H19N/c1-6-11(4)9-13(8-3)10-12(5)7-2/h6-7,9-10H,1-2,8H2,3-5H3/b11-9+,12-10+.
What are the key properties of (1E)-N-ethyl-2-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]buta-1,3-dien-1-amine?
(1E)-N-ethyl-2-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]buta-1,3-dien-1-amine has a molecular weight of 177.29 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-ethyl-2-methyl-N-[(1E)-2-methylbuta-1,3-dienyl]buta-1,3-dien-1-amine is sourced from PubChem (CID 140526064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).