2-N-ethyl-4-methyl-1-N-[(E)-4-propylhept-4-enyl]pentane-1,2-diamine

C18H38N2 — CID 89169686

IUPAC2-N-ethyl-4-methyl-1-N-[(E)-4-propylhept-4-enyl]pentane-1,2-diamine
SMILESCC/C=C(\CCC)CCCNCC(CC(C)C)NCC
InChIInChI=1S/C18H38N2/c1-6-10-17(11-7-2)12-9-13-19-15-18(20-8-3)14-16(4)5/h10,16,18-20H,6-9,11-15H2,1-5H3/b17-10+
InChIKeyIGVSXIDSWZXZQG-LICLKQGHSA-N
MW282.52 g/mol
LogP4.52
Rot. Bonds13

About 2-N-ethyl-4-methyl-1-N-[(E)-4-propylhept-4-enyl]pentane-1,2-diamine

2-N-ethyl-4-methyl-1-N-[(E)-4-propylhept-4-enyl]pentane-1,2-diamine (PubChem CID 89169686) has the molecular formula C18H38N2 and a molecular weight of 282.52 g/mol. Its IUPAC name is 2-N-ethyl-4-methyl-1-N-[(E)-4-propylhept-4-enyl]pentane-1,2-diamine.

Molecular Properties

Compound Name2-N-ethyl-4-methyl-1-N-[(E)-4-propylhept-4-enyl]pentane-1,2-diamine
PubChem CID89169686
Molecular FormulaC18H38N2
Molecular Weight282.52 g/mol
Exact Mass282.30
IUPAC Name2-N-ethyl-4-methyl-1-N-[(E)-4-propylhept-4-enyl]pentane-1,2-diamine
SMILESCC/C=C(\CCC)CCCNCC(CC(C)C)NCC
InChIInChI=1S/C18H38N2/c1-6-10-17(11-7-2)12-9-13-19-15-18(20-8-3)14-16(4)5/h10,16,18-20H,6-9,11-15H2,1-5H3/b17-10+
InChIKeyIGVSXIDSWZXZQG-LICLKQGHSA-N
XLogP4.52
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.52
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-N-ethyl-4-methyl-1-N-[(E)-4-propylhept-4-enyl]pentane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-4-methyl-1-N-[(E)-4-propylhept-4-enyl]pentane-1,2-diamine?
The IUPAC name of 2-N-ethyl-4-methyl-1-N-[(E)-4-propylhept-4-enyl]pentane-1,2-diamine (CID 89169686) is 2-N-ethyl-4-methyl-1-N-[(E)-4-propylhept-4-enyl]pentane-1,2-diamine.
What is the SMILES notation for 2-N-ethyl-4-methyl-1-N-[(E)-4-propylhept-4-enyl]pentane-1,2-diamine?
The canonical SMILES for 2-N-ethyl-4-methyl-1-N-[(E)-4-propylhept-4-enyl]pentane-1,2-diamine is CC/C=C(\CCC)CCCNCC(CC(C)C)NCC.
What is the InChIKey of 2-N-ethyl-4-methyl-1-N-[(E)-4-propylhept-4-enyl]pentane-1,2-diamine?
The InChIKey is IGVSXIDSWZXZQG-LICLKQGHSA-N. The full InChI is InChI=1S/C18H38N2/c1-6-10-17(11-7-2)12-9-13-19-15-18(20-8-3)14-16(4)5/h10,16,18-20H,6-9,11-15H2,1-5H3/b17-10+.
What are the key properties of 2-N-ethyl-4-methyl-1-N-[(E)-4-propylhept-4-enyl]pentane-1,2-diamine?
2-N-ethyl-4-methyl-1-N-[(E)-4-propylhept-4-enyl]pentane-1,2-diamine has a molecular weight of 282.52 g/mol, XLogP of 4.52, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-4-methyl-1-N-[(E)-4-propylhept-4-enyl]pentane-1,2-diamine is sourced from PubChem (CID 89169686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).