(3E)-4-N-(2-ethylbutyl)-3-N,4-N-dimethylhepta-1,3-diene-3,4-diamine

C15H30N2 — CID 166676167

IUPAC(3E)-4-N-(2-ethylbutyl)-3-N,4-N-dimethylhepta-1,3-diene-3,4-diamine
SMILESC=C/C(NC)=C(/CCC)N(C)CC(CC)CC
InChIInChI=1S/C15H30N2/c1-7-11-15(14(10-4)16-5)17(6)12-13(8-2)9-3/h10,13,16H,4,7-9,11-12H2,1-3,5-6H3/b15-14+
InChIKeyUFXDZXVWJYMPHN-CCEZHUSRSA-N
MW238.42 g/mol
LogP3.77
Rot. Bonds9

About (3E)-4-N-(2-ethylbutyl)-3-N,4-N-dimethylhepta-1,3-diene-3,4-diamine

(3E)-4-N-(2-ethylbutyl)-3-N,4-N-dimethylhepta-1,3-diene-3,4-diamine (PubChem CID 166676167) has the molecular formula C15H30N2 and a molecular weight of 238.42 g/mol. Its IUPAC name is (3E)-4-N-(2-ethylbutyl)-3-N,4-N-dimethylhepta-1,3-diene-3,4-diamine.

Molecular Properties

Compound Name(3E)-4-N-(2-ethylbutyl)-3-N,4-N-dimethylhepta-1,3-diene-3,4-diamine
PubChem CID166676167
Molecular FormulaC15H30N2
Molecular Weight238.42 g/mol
Exact Mass238.24
IUPAC Name(3E)-4-N-(2-ethylbutyl)-3-N,4-N-dimethylhepta-1,3-diene-3,4-diamine
SMILESC=C/C(NC)=C(/CCC)N(C)CC(CC)CC
InChIInChI=1S/C15H30N2/c1-7-11-15(14(10-4)16-5)17(6)12-13(8-2)9-3/h10,13,16H,4,7-9,11-12H2,1-3,5-6H3/b15-14+
InChIKeyUFXDZXVWJYMPHN-CCEZHUSRSA-N
XLogP3.77
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
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 (3E)-4-N-(2-ethylbutyl)-3-N,4-N-dimethylhepta-1,3-diene-3,4-diamine?
The IUPAC name of (3E)-4-N-(2-ethylbutyl)-3-N,4-N-dimethylhepta-1,3-diene-3,4-diamine (CID 166676167) is (3E)-4-N-(2-ethylbutyl)-3-N,4-N-dimethylhepta-1,3-diene-3,4-diamine.
What is the SMILES notation for (3E)-4-N-(2-ethylbutyl)-3-N,4-N-dimethylhepta-1,3-diene-3,4-diamine?
The canonical SMILES for (3E)-4-N-(2-ethylbutyl)-3-N,4-N-dimethylhepta-1,3-diene-3,4-diamine is C=C/C(NC)=C(/CCC)N(C)CC(CC)CC.
What is the InChIKey of (3E)-4-N-(2-ethylbutyl)-3-N,4-N-dimethylhepta-1,3-diene-3,4-diamine?
The InChIKey is UFXDZXVWJYMPHN-CCEZHUSRSA-N. The full InChI is InChI=1S/C15H30N2/c1-7-11-15(14(10-4)16-5)17(6)12-13(8-2)9-3/h10,13,16H,4,7-9,11-12H2,1-3,5-6H3/b15-14+.
What are the key properties of (3E)-4-N-(2-ethylbutyl)-3-N,4-N-dimethylhepta-1,3-diene-3,4-diamine?
(3E)-4-N-(2-ethylbutyl)-3-N,4-N-dimethylhepta-1,3-diene-3,4-diamine has a molecular weight of 238.42 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-N-(2-ethylbutyl)-3-N,4-N-dimethylhepta-1,3-diene-3,4-diamine is sourced from PubChem (CID 166676167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).