(3Z,5Z)-N-ethyl-N,3,5-trimethylhepta-1,3,5-trien-2-amine

C12H21N — CID 131995734

IUPAC(3Z,5Z)-N-ethyl-N,3,5-trimethylhepta-1,3,5-trien-2-amine
SMILESC=C(/C(C)=C\C(C)=C/C)N(C)CC
InChIInChI=1S/C12H21N/c1-7-10(3)9-11(4)12(5)13(6)8-2/h7,9H,5,8H2,1-4,6H3/b10-7-,11-9-
InChIKeyORIQUNLLTFSWAS-HDEMWOFXSA-N
MW179.31 g/mol
LogP3.36
Rot. Bonds4

About (3Z,5Z)-N-ethyl-N,3,5-trimethylhepta-1,3,5-trien-2-amine

(3Z,5Z)-N-ethyl-N,3,5-trimethylhepta-1,3,5-trien-2-amine (PubChem CID 131995734) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is (3Z,5Z)-N-ethyl-N,3,5-trimethylhepta-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3Z,5Z)-N-ethyl-N,3,5-trimethylhepta-1,3,5-trien-2-amine
PubChem CID131995734
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name(3Z,5Z)-N-ethyl-N,3,5-trimethylhepta-1,3,5-trien-2-amine
SMILESC=C(/C(C)=C\C(C)=C/C)N(C)CC
InChIInChI=1S/C12H21N/c1-7-10(3)9-11(4)12(5)13(6)8-2/h7,9H,5,8H2,1-4,6H3/b10-7-,11-9-
InChIKeyORIQUNLLTFSWAS-HDEMWOFXSA-N
XLogP3.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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 (3Z,5Z)-N-ethyl-N,3,5-trimethylhepta-1,3,5-trien-2-amine?
The IUPAC name of (3Z,5Z)-N-ethyl-N,3,5-trimethylhepta-1,3,5-trien-2-amine (CID 131995734) is (3Z,5Z)-N-ethyl-N,3,5-trimethylhepta-1,3,5-trien-2-amine.
What is the SMILES notation for (3Z,5Z)-N-ethyl-N,3,5-trimethylhepta-1,3,5-trien-2-amine?
The canonical SMILES for (3Z,5Z)-N-ethyl-N,3,5-trimethylhepta-1,3,5-trien-2-amine is C=C(/C(C)=C\C(C)=C/C)N(C)CC.
What is the InChIKey of (3Z,5Z)-N-ethyl-N,3,5-trimethylhepta-1,3,5-trien-2-amine?
The InChIKey is ORIQUNLLTFSWAS-HDEMWOFXSA-N. The full InChI is InChI=1S/C12H21N/c1-7-10(3)9-11(4)12(5)13(6)8-2/h7,9H,5,8H2,1-4,6H3/b10-7-,11-9-.
What are the key properties of (3Z,5Z)-N-ethyl-N,3,5-trimethylhepta-1,3,5-trien-2-amine?
(3Z,5Z)-N-ethyl-N,3,5-trimethylhepta-1,3,5-trien-2-amine has a molecular weight of 179.31 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-N-ethyl-N,3,5-trimethylhepta-1,3,5-trien-2-amine is sourced from PubChem (CID 131995734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).