N'-ethyl-N-(3-ethyl-4-methylpentyl)-N'-[(Z)-hept-5-enyl]methanediamine

C18H38N2 — CID 134423593

IUPACN'-ethyl-N-(3-ethyl-4-methylpentyl)-N'-[(Z)-hept-5-enyl]methanediamine
SMILESC/C=C\CCCCN(CC)CNCCC(CC)C(C)C
InChIInChI=1S/C18H38N2/c1-6-9-10-11-12-15-20(8-3)16-19-14-13-18(7-2)17(4)5/h6,9,17-19H,7-8,10-16H2,1-5H3/b9-6-
InChIKeyNVJQCUHATYQBNM-TWGQIWQCSA-N
MW282.52 g/mol
LogP4.67
Rot. Bonds13

About N'-ethyl-N-(3-ethyl-4-methylpentyl)-N'-[(Z)-hept-5-enyl]methanediamine

N'-ethyl-N-(3-ethyl-4-methylpentyl)-N'-[(Z)-hept-5-enyl]methanediamine (PubChem CID 134423593) has the molecular formula C18H38N2 and a molecular weight of 282.52 g/mol. Its IUPAC name is N'-ethyl-N-(3-ethyl-4-methylpentyl)-N'-[(Z)-hept-5-enyl]methanediamine.

Molecular Properties

Compound NameN'-ethyl-N-(3-ethyl-4-methylpentyl)-N'-[(Z)-hept-5-enyl]methanediamine
PubChem CID134423593
Molecular FormulaC18H38N2
Molecular Weight282.52 g/mol
Exact Mass282.30
IUPAC NameN'-ethyl-N-(3-ethyl-4-methylpentyl)-N'-[(Z)-hept-5-enyl]methanediamine
SMILESC/C=C\CCCCN(CC)CNCCC(CC)C(C)C
InChIInChI=1S/C18H38N2/c1-6-9-10-11-12-15-20(8-3)16-19-14-13-18(7-2)17(4)5/h6,9,17-19H,7-8,10-16H2,1-5H3/b9-6-
InChIKeyNVJQCUHATYQBNM-TWGQIWQCSA-N
XLogP4.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.52
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N'-ethyl-N-(3-ethyl-4-methylpentyl)-N'-[(Z)-hept-5-enyl]methanediamine 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 N'-ethyl-N-(3-ethyl-4-methylpentyl)-N'-[(Z)-hept-5-enyl]methanediamine?
The IUPAC name of N'-ethyl-N-(3-ethyl-4-methylpentyl)-N'-[(Z)-hept-5-enyl]methanediamine (CID 134423593) is N'-ethyl-N-(3-ethyl-4-methylpentyl)-N'-[(Z)-hept-5-enyl]methanediamine.
What is the SMILES notation for N'-ethyl-N-(3-ethyl-4-methylpentyl)-N'-[(Z)-hept-5-enyl]methanediamine?
The canonical SMILES for N'-ethyl-N-(3-ethyl-4-methylpentyl)-N'-[(Z)-hept-5-enyl]methanediamine is C/C=C\CCCCN(CC)CNCCC(CC)C(C)C.
What is the InChIKey of N'-ethyl-N-(3-ethyl-4-methylpentyl)-N'-[(Z)-hept-5-enyl]methanediamine?
The InChIKey is NVJQCUHATYQBNM-TWGQIWQCSA-N. The full InChI is InChI=1S/C18H38N2/c1-6-9-10-11-12-15-20(8-3)16-19-14-13-18(7-2)17(4)5/h6,9,17-19H,7-8,10-16H2,1-5H3/b9-6-.
What are the key properties of N'-ethyl-N-(3-ethyl-4-methylpentyl)-N'-[(Z)-hept-5-enyl]methanediamine?
N'-ethyl-N-(3-ethyl-4-methylpentyl)-N'-[(Z)-hept-5-enyl]methanediamine has a molecular weight of 282.52 g/mol, XLogP of 4.67, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N-(3-ethyl-4-methylpentyl)-N'-[(Z)-hept-5-enyl]methanediamine is sourced from PubChem (CID 134423593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).