3-N-ethyl-1-N-[(1-methylcyclopentyl)methyl]butane-1,3-diamine

C13H28N2 — CID 63829629

IUPAC3-N-ethyl-1-N-[(1-methylcyclopentyl)methyl]butane-1,3-diamine
SMILESCCNC(C)CCNCC1(C)CCCC1
InChIInChI=1S/C13H28N2/c1-4-15-12(2)7-10-14-11-13(3)8-5-6-9-13/h12,14-15H,4-11H2,1-3H3
InChIKeyXXSSQCKFVVLQTD-UHFFFAOYSA-N
MW212.38 g/mol
LogP2.54
Rot. Bonds7

About 3-N-ethyl-1-N-[(1-methylcyclopentyl)methyl]butane-1,3-diamine

3-N-ethyl-1-N-[(1-methylcyclopentyl)methyl]butane-1,3-diamine (PubChem CID 63829629) has the molecular formula C13H28N2 and a molecular weight of 212.38 g/mol. Its IUPAC name is 3-N-ethyl-1-N-[(1-methylcyclopentyl)methyl]butane-1,3-diamine.

Molecular Properties

Compound Name3-N-ethyl-1-N-[(1-methylcyclopentyl)methyl]butane-1,3-diamine
PubChem CID63829629
Molecular FormulaC13H28N2
Molecular Weight212.38 g/mol
Exact Mass212.23
IUPAC Name3-N-ethyl-1-N-[(1-methylcyclopentyl)methyl]butane-1,3-diamine
SMILESCCNC(C)CCNCC1(C)CCCC1
InChIInChI=1S/C13H28N2/c1-4-15-12(2)7-10-14-11-13(3)8-5-6-9-13/h12,14-15H,4-11H2,1-3H3
InChIKeyXXSSQCKFVVLQTD-UHFFFAOYSA-N
XLogP2.54
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-N-ethyl-1-N-[(1-methylcyclopentyl)methyl]butane-1,3-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 3-N-ethyl-1-N-[(1-methylcyclopentyl)methyl]butane-1,3-diamine?
The IUPAC name of 3-N-ethyl-1-N-[(1-methylcyclopentyl)methyl]butane-1,3-diamine (CID 63829629) is 3-N-ethyl-1-N-[(1-methylcyclopentyl)methyl]butane-1,3-diamine.
What is the SMILES notation for 3-N-ethyl-1-N-[(1-methylcyclopentyl)methyl]butane-1,3-diamine?
The canonical SMILES for 3-N-ethyl-1-N-[(1-methylcyclopentyl)methyl]butane-1,3-diamine is CCNC(C)CCNCC1(C)CCCC1.
What is the InChIKey of 3-N-ethyl-1-N-[(1-methylcyclopentyl)methyl]butane-1,3-diamine?
The InChIKey is XXSSQCKFVVLQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2/c1-4-15-12(2)7-10-14-11-13(3)8-5-6-9-13/h12,14-15H,4-11H2,1-3H3.
What are the key properties of 3-N-ethyl-1-N-[(1-methylcyclopentyl)methyl]butane-1,3-diamine?
3-N-ethyl-1-N-[(1-methylcyclopentyl)methyl]butane-1,3-diamine has a molecular weight of 212.38 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethyl-1-N-[(1-methylcyclopentyl)methyl]butane-1,3-diamine is sourced from PubChem (CID 63829629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).