(2E,4Z)-N-butyl-6-methylhepta-2,4,6-trien-3-amine

C12H21N — CID 143915621

IUPAC(2E,4Z)-N-butyl-6-methylhepta-2,4,6-trien-3-amine
SMILESC=C(C)/C=C\C(=C/C)NCCCC
InChIInChI=1S/C12H21N/c1-5-7-10-13-12(6-2)9-8-11(3)4/h6,8-9,13H,3,5,7,10H2,1-2,4H3/b9-8-,12-6-
InChIKeyJPMCFYQYNMELDN-GNXJPQOPSA-N
MW179.31 g/mol
LogP3.41
Rot. Bonds6

About (2E,4Z)-N-butyl-6-methylhepta-2,4,6-trien-3-amine

(2E,4Z)-N-butyl-6-methylhepta-2,4,6-trien-3-amine (PubChem CID 143915621) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is (2E,4Z)-N-butyl-6-methylhepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4Z)-N-butyl-6-methylhepta-2,4,6-trien-3-amine
PubChem CID143915621
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name(2E,4Z)-N-butyl-6-methylhepta-2,4,6-trien-3-amine
SMILESC=C(C)/C=C\C(=C/C)NCCCC
InChIInChI=1S/C12H21N/c1-5-7-10-13-12(6-2)9-8-11(3)4/h6,8-9,13H,3,5,7,10H2,1-2,4H3/b9-8-,12-6-
InChIKeyJPMCFYQYNMELDN-GNXJPQOPSA-N
XLogP3.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1-N'-butyl-1-N-methylethene-1,1-diamine;methane
CID 159003501
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[2-oxo-2-(tetradecylamino)ethyl] 2-methylprop-2-enoate
CID 171651399
(3Z)-4-N-butyl-2-N,2-N-diethylpenta-1,3-diene-2,4-diamine
CID 144572732
N-pent-4-enylnonadec-1-en-2-amine
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(3Z)-2-methylundeca-1,3-dien-5-yne
CID 102067427

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-N-butyl-6-methylhepta-2,4,6-trien-3-amine?
The IUPAC name of (2E,4Z)-N-butyl-6-methylhepta-2,4,6-trien-3-amine (CID 143915621) is (2E,4Z)-N-butyl-6-methylhepta-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4Z)-N-butyl-6-methylhepta-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4Z)-N-butyl-6-methylhepta-2,4,6-trien-3-amine is C=C(C)/C=C\C(=C/C)NCCCC.
What is the InChIKey of (2E,4Z)-N-butyl-6-methylhepta-2,4,6-trien-3-amine?
The InChIKey is JPMCFYQYNMELDN-GNXJPQOPSA-N. The full InChI is InChI=1S/C12H21N/c1-5-7-10-13-12(6-2)9-8-11(3)4/h6,8-9,13H,3,5,7,10H2,1-2,4H3/b9-8-,12-6-.
What are the key properties of (2E,4Z)-N-butyl-6-methylhepta-2,4,6-trien-3-amine?
(2E,4Z)-N-butyl-6-methylhepta-2,4,6-trien-3-amine has a molecular weight of 179.31 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-N-butyl-6-methylhepta-2,4,6-trien-3-amine is sourced from PubChem (CID 143915621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).