3-(aminomethyl)-4-N-[2-(cyclobuten-1-yl)-2-fluoroethyl]-2-N-methylpent-1-ene-2,4-diamine

C13H24FN3 — CID 138645908

IUPAC3-(aminomethyl)-4-N-[2-(cyclobuten-1-yl)-2-fluoroethyl]-2-N-methylpent-1-ene-2,4-diamine
SMILESC=C(NC)C(CN)C(C)NCC(F)C1=CCC1
InChIInChI=1S/C13H24FN3/c1-9(16-3)12(7-15)10(2)17-8-13(14)11-5-4-6-11/h5,10,12-13,16-17H,1,4,6-8,15H2,2-3H3
InChIKeyDELULSFAQRKUIH-UHFFFAOYSA-N
MW241.35 g/mol
LogP1.33
Rot. Bonds8

About 3-(aminomethyl)-4-N-[2-(cyclobuten-1-yl)-2-fluoroethyl]-2-N-methylpent-1-ene-2,4-diamine

3-(aminomethyl)-4-N-[2-(cyclobuten-1-yl)-2-fluoroethyl]-2-N-methylpent-1-ene-2,4-diamine (PubChem CID 138645908) has the molecular formula C13H24FN3 and a molecular weight of 241.35 g/mol. Its IUPAC name is 3-(aminomethyl)-4-N-[2-(cyclobuten-1-yl)-2-fluoroethyl]-2-N-methylpent-1-ene-2,4-diamine.

Molecular Properties

Compound Name3-(aminomethyl)-4-N-[2-(cyclobuten-1-yl)-2-fluoroethyl]-2-N-methylpent-1-ene-2,4-diamine
PubChem CID138645908
Molecular FormulaC13H24FN3
Molecular Weight241.35 g/mol
Exact Mass241.20
IUPAC Name3-(aminomethyl)-4-N-[2-(cyclobuten-1-yl)-2-fluoroethyl]-2-N-methylpent-1-ene-2,4-diamine
SMILESC=C(NC)C(CN)C(C)NCC(F)C1=CCC1
InChIInChI=1S/C13H24FN3/c1-9(16-3)12(7-15)10(2)17-8-13(14)11-5-4-6-11/h5,10,12-13,16-17H,1,4,6-8,15H2,2-3H3
InChIKeyDELULSFAQRKUIH-UHFFFAOYSA-N
XLogP1.33
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.35
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(aminomethyl)-4-N-[2-(cyclobuten-1-yl)-2-fluoroethyl]-2-N-methylpent-1-ene-2,4-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-(aminomethyl)-4-N-[2-(cyclobuten-1-yl)-2-fluoroethyl]-2-N-methylpent-1-ene-2,4-diamine?
The IUPAC name of 3-(aminomethyl)-4-N-[2-(cyclobuten-1-yl)-2-fluoroethyl]-2-N-methylpent-1-ene-2,4-diamine (CID 138645908) is 3-(aminomethyl)-4-N-[2-(cyclobuten-1-yl)-2-fluoroethyl]-2-N-methylpent-1-ene-2,4-diamine.
What is the SMILES notation for 3-(aminomethyl)-4-N-[2-(cyclobuten-1-yl)-2-fluoroethyl]-2-N-methylpent-1-ene-2,4-diamine?
The canonical SMILES for 3-(aminomethyl)-4-N-[2-(cyclobuten-1-yl)-2-fluoroethyl]-2-N-methylpent-1-ene-2,4-diamine is C=C(NC)C(CN)C(C)NCC(F)C1=CCC1.
What is the InChIKey of 3-(aminomethyl)-4-N-[2-(cyclobuten-1-yl)-2-fluoroethyl]-2-N-methylpent-1-ene-2,4-diamine?
The InChIKey is DELULSFAQRKUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24FN3/c1-9(16-3)12(7-15)10(2)17-8-13(14)11-5-4-6-11/h5,10,12-13,16-17H,1,4,6-8,15H2,2-3H3.
What are the key properties of 3-(aminomethyl)-4-N-[2-(cyclobuten-1-yl)-2-fluoroethyl]-2-N-methylpent-1-ene-2,4-diamine?
3-(aminomethyl)-4-N-[2-(cyclobuten-1-yl)-2-fluoroethyl]-2-N-methylpent-1-ene-2,4-diamine has a molecular weight of 241.35 g/mol, XLogP of 1.33, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-N-[2-(cyclobuten-1-yl)-2-fluoroethyl]-2-N-methylpent-1-ene-2,4-diamine is sourced from PubChem (CID 138645908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).