(3E,5Z)-N-butyl-N-methylhepta-1,3,5-trien-4-amine

C12H21N — CID 143005008

IUPAC(3E,5Z)-N-butyl-N-methylhepta-1,3,5-trien-4-amine
SMILESC=C/C=C(\C=C/C)N(C)CCCC
InChIInChI=1S/C12H21N/c1-5-8-11-13(4)12(9-6-2)10-7-3/h6-7,9-10H,2,5,8,11H2,1,3-4H3/b10-7-,12-9+
InChIKeyMBUQYOLGZJGAEV-PWZCAXEFSA-N
MW179.31 g/mol
LogP3.36
Rot. Bonds6

About (3E,5Z)-N-butyl-N-methylhepta-1,3,5-trien-4-amine

(3E,5Z)-N-butyl-N-methylhepta-1,3,5-trien-4-amine (PubChem CID 143005008) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is (3E,5Z)-N-butyl-N-methylhepta-1,3,5-trien-4-amine.

Molecular Properties

Compound Name(3E,5Z)-N-butyl-N-methylhepta-1,3,5-trien-4-amine
PubChem CID143005008
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name(3E,5Z)-N-butyl-N-methylhepta-1,3,5-trien-4-amine
SMILESC=C/C=C(\C=C/C)N(C)CCCC
InChIInChI=1S/C12H21N/c1-5-8-11-13(4)12(9-6-2)10-7-3/h6-7,9-10H,2,5,8,11H2,1,3-4H3/b10-7-,12-9+
InChIKeyMBUQYOLGZJGAEV-PWZCAXEFSA-N
XLogP3.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.36
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,5Z)-N-butyl-N-methylhepta-1,3,5-trien-4-amine?
The IUPAC name of (3E,5Z)-N-butyl-N-methylhepta-1,3,5-trien-4-amine (CID 143005008) is (3E,5Z)-N-butyl-N-methylhepta-1,3,5-trien-4-amine.
What is the SMILES notation for (3E,5Z)-N-butyl-N-methylhepta-1,3,5-trien-4-amine?
The canonical SMILES for (3E,5Z)-N-butyl-N-methylhepta-1,3,5-trien-4-amine is C=C/C=C(\C=C/C)N(C)CCCC.
What is the InChIKey of (3E,5Z)-N-butyl-N-methylhepta-1,3,5-trien-4-amine?
The InChIKey is MBUQYOLGZJGAEV-PWZCAXEFSA-N. The full InChI is InChI=1S/C12H21N/c1-5-8-11-13(4)12(9-6-2)10-7-3/h6-7,9-10H,2,5,8,11H2,1,3-4H3/b10-7-,12-9+.
What are the key properties of (3E,5Z)-N-butyl-N-methylhepta-1,3,5-trien-4-amine?
(3E,5Z)-N-butyl-N-methylhepta-1,3,5-trien-4-amine has a molecular weight of 179.31 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-N-butyl-N-methylhepta-1,3,5-trien-4-amine is sourced from PubChem (CID 143005008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).