(1Z,3E)-5-ethyl-3,6,6-trimethylhepta-1,3-diene-1,4-diamine

C12H24N2 — CID 146369452

IUPAC(1Z,3E)-5-ethyl-3,6,6-trimethylhepta-1,3-diene-1,4-diamine
SMILESCCC(/C(N)=C(C)\C=C/N)C(C)(C)C
InChIInChI=1S/C12H24N2/c1-6-10(12(3,4)5)11(14)9(2)7-8-13/h7-8,10H,6,13-14H2,1-5H3/b8-7-,11-9+
InChIKeyQRHCIIDFFMIFLC-NSXXKTIASA-N
MW196.34 g/mol
LogP2.76
Rot. Bonds3

About (1Z,3E)-5-ethyl-3,6,6-trimethylhepta-1,3-diene-1,4-diamine

(1Z,3E)-5-ethyl-3,6,6-trimethylhepta-1,3-diene-1,4-diamine (PubChem CID 146369452) has the molecular formula C12H24N2 and a molecular weight of 196.34 g/mol. Its IUPAC name is (1Z,3E)-5-ethyl-3,6,6-trimethylhepta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1Z,3E)-5-ethyl-3,6,6-trimethylhepta-1,3-diene-1,4-diamine
PubChem CID146369452
Molecular FormulaC12H24N2
Molecular Weight196.34 g/mol
Exact Mass196.19
IUPAC Name(1Z,3E)-5-ethyl-3,6,6-trimethylhepta-1,3-diene-1,4-diamine
SMILESCCC(/C(N)=C(C)\C=C/N)C(C)(C)C
InChIInChI=1S/C12H24N2/c1-6-10(12(3,4)5)11(14)9(2)7-8-13/h7-8,10H,6,13-14H2,1-5H3/b8-7-,11-9+
InChIKeyQRHCIIDFFMIFLC-NSXXKTIASA-N
XLogP2.76
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-5-ethyl-3,6,6-trimethylhepta-1,3-diene-1,4-diamine?
The IUPAC name of (1Z,3E)-5-ethyl-3,6,6-trimethylhepta-1,3-diene-1,4-diamine (CID 146369452) is (1Z,3E)-5-ethyl-3,6,6-trimethylhepta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1Z,3E)-5-ethyl-3,6,6-trimethylhepta-1,3-diene-1,4-diamine?
The canonical SMILES for (1Z,3E)-5-ethyl-3,6,6-trimethylhepta-1,3-diene-1,4-diamine is CCC(/C(N)=C(C)\C=C/N)C(C)(C)C.
What is the InChIKey of (1Z,3E)-5-ethyl-3,6,6-trimethylhepta-1,3-diene-1,4-diamine?
The InChIKey is QRHCIIDFFMIFLC-NSXXKTIASA-N. The full InChI is InChI=1S/C12H24N2/c1-6-10(12(3,4)5)11(14)9(2)7-8-13/h7-8,10H,6,13-14H2,1-5H3/b8-7-,11-9+.
What are the key properties of (1Z,3E)-5-ethyl-3,6,6-trimethylhepta-1,3-diene-1,4-diamine?
(1Z,3E)-5-ethyl-3,6,6-trimethylhepta-1,3-diene-1,4-diamine has a molecular weight of 196.34 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-5-ethyl-3,6,6-trimethylhepta-1,3-diene-1,4-diamine is sourced from PubChem (CID 146369452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).