(3E)-N-butan-2-yl-N,3-dimethyl-6-methylidenenona-1,3-dien-5-amine

C16H29N — CID 134292168

IUPAC(3E)-N-butan-2-yl-N,3-dimethyl-6-methylidenenona-1,3-dien-5-amine
SMILESC=C/C(C)=C/C(C(=C)CCC)N(C)C(C)CC
InChIInChI=1S/C16H29N/c1-8-11-14(5)16(12-13(4)9-2)17(7)15(6)10-3/h9,12,15-16H,2,5,8,10-11H2,1,3-4,6-7H3/b13-12+
InChIKeyAAQJIIHAGRNFFV-OUKQBFOZSA-N
MW235.41 g/mol
LogP4.57
Rot. Bonds8

About (3E)-N-butan-2-yl-N,3-dimethyl-6-methylidenenona-1,3-dien-5-amine

(3E)-N-butan-2-yl-N,3-dimethyl-6-methylidenenona-1,3-dien-5-amine (PubChem CID 134292168) has the molecular formula C16H29N and a molecular weight of 235.41 g/mol. Its IUPAC name is (3E)-N-butan-2-yl-N,3-dimethyl-6-methylidenenona-1,3-dien-5-amine.

Molecular Properties

Compound Name(3E)-N-butan-2-yl-N,3-dimethyl-6-methylidenenona-1,3-dien-5-amine
PubChem CID134292168
Molecular FormulaC16H29N
Molecular Weight235.41 g/mol
Exact Mass235.23
IUPAC Name(3E)-N-butan-2-yl-N,3-dimethyl-6-methylidenenona-1,3-dien-5-amine
SMILESC=C/C(C)=C/C(C(=C)CCC)N(C)C(C)CC
InChIInChI=1S/C16H29N/c1-8-11-14(5)16(12-13(4)9-2)17(7)15(6)10-3/h9,12,15-16H,2,5,8,10-11H2,1,3-4,6-7H3/b13-12+
InChIKeyAAQJIIHAGRNFFV-OUKQBFOZSA-N
XLogP4.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.41
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-butan-2-yl-N,3-dimethyl-6-methylidenenona-1,3-dien-5-amine?
The IUPAC name of (3E)-N-butan-2-yl-N,3-dimethyl-6-methylidenenona-1,3-dien-5-amine (CID 134292168) is (3E)-N-butan-2-yl-N,3-dimethyl-6-methylidenenona-1,3-dien-5-amine.
What is the SMILES notation for (3E)-N-butan-2-yl-N,3-dimethyl-6-methylidenenona-1,3-dien-5-amine?
The canonical SMILES for (3E)-N-butan-2-yl-N,3-dimethyl-6-methylidenenona-1,3-dien-5-amine is C=C/C(C)=C/C(C(=C)CCC)N(C)C(C)CC.
What is the InChIKey of (3E)-N-butan-2-yl-N,3-dimethyl-6-methylidenenona-1,3-dien-5-amine?
The InChIKey is AAQJIIHAGRNFFV-OUKQBFOZSA-N. The full InChI is InChI=1S/C16H29N/c1-8-11-14(5)16(12-13(4)9-2)17(7)15(6)10-3/h9,12,15-16H,2,5,8,10-11H2,1,3-4,6-7H3/b13-12+.
What are the key properties of (3E)-N-butan-2-yl-N,3-dimethyl-6-methylidenenona-1,3-dien-5-amine?
(3E)-N-butan-2-yl-N,3-dimethyl-6-methylidenenona-1,3-dien-5-amine has a molecular weight of 235.41 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-butan-2-yl-N,3-dimethyl-6-methylidenenona-1,3-dien-5-amine is sourced from PubChem (CID 134292168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).