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'}

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Related Compounds

N'-[(2E)-6-(trifluoromethyl)hepta-2,6-dien-3-yl]pentane-1,5-diamine
CID 89209357
3-(cyclobuten-1-yl)-4-N-[2-(cyclobuten-1-yl)-2-fluoroethyl]-2-N-methylpent-1-ene-2,4-diamine
CID 134321570
1-(6-fluoro-9-methyl-8-azatricyclo[9.1.1.02,5]trideca-2(5),11-dien-10-yl)-N-methylethenamine
CID 134321901
(1E,3S,4E)-1-N-ethyl-7-fluoro-1-N,4-N,3,6-tetramethylcyclonona-1,4-diene-1,4-diamine
CID 163881628
(5S)-6-fluoro-5-methyl-N-propan-2-yl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-amine
CID 164155149
(4S)-4-N-(2-fluoroethyl)-1-N,1-N-dimethylcyclohexene-1,4-diamine
CID 167068198
3-(1-aminoethyl)-4-N-[2-(cyclobuten-1-yl)-2-fluoroethyl]-2-N-methylpent-1-ene-2,4-diamine
CID 169938403
(4S,5E)-2-N-[(2S)-butan-2-yl]-2-N-butyl-5-ethyl-6-fluoro-4-N-hex-1-en-2-ylhepta-1,5-diene-2,4-diamine
CID 170227261
(3R,5S)-3-fluoro-3,5-dimethyl-N-(2-methylpropyl)cyclohexen-1-amine
CID 173813968
3-fluoro-N-methyl-3-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethyl]cyclobutan-1-amine
CID 173976581
(5R)-4-fluoro-5-(fluoromethyl)-N-[(2S)-6-methylhept-6-en-2-yl]cyclohexen-1-amine
CID 174095620
3-Fluoro-6-[(6-methyl-1,2,3,4-tetrahydropyridin-3-yl)methyl]-1,2,3,4-tetrahydropyridine
CID 174326321

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).