(3E)-N-butyl-N,2-dimethylhepta-1,3-dien-3-amine

C13H25N — CID 134449561

IUPAC(3E)-N-butyl-N,2-dimethylhepta-1,3-dien-3-amine
SMILESC=C(C)/C(=C\CCC)N(C)CCCC
InChIInChI=1S/C13H25N/c1-6-8-10-13(12(3)4)14(5)11-9-7-2/h10H,3,6-9,11H2,1-2,4-5H3/b13-10+
InChIKeyPBTWSNJGRNNOBU-JLHYYAGUSA-N
MW195.35 g/mol
LogP3.98
Rot. Bonds7

About (3E)-N-butyl-N,2-dimethylhepta-1,3-dien-3-amine

(3E)-N-butyl-N,2-dimethylhepta-1,3-dien-3-amine (PubChem CID 134449561) has the molecular formula C13H25N and a molecular weight of 195.35 g/mol. Its IUPAC name is (3E)-N-butyl-N,2-dimethylhepta-1,3-dien-3-amine.

Molecular Properties

Compound Name(3E)-N-butyl-N,2-dimethylhepta-1,3-dien-3-amine
PubChem CID134449561
Molecular FormulaC13H25N
Molecular Weight195.35 g/mol
Exact Mass195.20
IUPAC Name(3E)-N-butyl-N,2-dimethylhepta-1,3-dien-3-amine
SMILESC=C(C)/C(=C\CCC)N(C)CCCC
InChIInChI=1S/C13H25N/c1-6-8-10-13(12(3)4)14(5)11-9-7-2/h10H,3,6-9,11H2,1-2,4-5H3/b13-10+
InChIKeyPBTWSNJGRNNOBU-JLHYYAGUSA-N
XLogP3.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.35
LogP ≤ 53.98
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)-N-butyl-N,2-dimethylhepta-1,3-dien-3-amine?
The IUPAC name of (3E)-N-butyl-N,2-dimethylhepta-1,3-dien-3-amine (CID 134449561) is (3E)-N-butyl-N,2-dimethylhepta-1,3-dien-3-amine.
What is the SMILES notation for (3E)-N-butyl-N,2-dimethylhepta-1,3-dien-3-amine?
The canonical SMILES for (3E)-N-butyl-N,2-dimethylhepta-1,3-dien-3-amine is C=C(C)/C(=C\CCC)N(C)CCCC.
What is the InChIKey of (3E)-N-butyl-N,2-dimethylhepta-1,3-dien-3-amine?
The InChIKey is PBTWSNJGRNNOBU-JLHYYAGUSA-N. The full InChI is InChI=1S/C13H25N/c1-6-8-10-13(12(3)4)14(5)11-9-7-2/h10H,3,6-9,11H2,1-2,4-5H3/b13-10+.
What are the key properties of (3E)-N-butyl-N,2-dimethylhepta-1,3-dien-3-amine?
(3E)-N-butyl-N,2-dimethylhepta-1,3-dien-3-amine has a molecular weight of 195.35 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-butyl-N,2-dimethylhepta-1,3-dien-3-amine is sourced from PubChem (CID 134449561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).