N'-(4-fluoro-2-azabicyclo[4.2.0]oct-1(6)-en-5-yl)-N-methylbutane-1,4-diamine

C12H22FN3 — CID 155150692

IUPACN'-(4-fluoro-2-azabicyclo[4.2.0]oct-1(6)-en-5-yl)-N-methylbutane-1,4-diamine
SMILESCNCCCCNC1C2=C(CC2)NCC1F
InChIInChI=1S/C12H22FN3/c1-14-6-2-3-7-15-12-9-4-5-11(9)16-8-10(12)13/h10,12,14-16H,2-8H2,1H3
InChIKeyHHGLLDQIBKROTP-UHFFFAOYSA-N
MW227.33 g/mol
LogP0.93
Rot. Bonds6

About N'-(4-fluoro-2-azabicyclo[4.2.0]oct-1(6)-en-5-yl)-N-methylbutane-1,4-diamine

N'-(4-fluoro-2-azabicyclo[4.2.0]oct-1(6)-en-5-yl)-N-methylbutane-1,4-diamine (PubChem CID 155150692) has the molecular formula C12H22FN3 and a molecular weight of 227.33 g/mol. Its IUPAC name is N'-(4-fluoro-2-azabicyclo[4.2.0]oct-1(6)-en-5-yl)-N-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-(4-fluoro-2-azabicyclo[4.2.0]oct-1(6)-en-5-yl)-N-methylbutane-1,4-diamine
PubChem CID155150692
Molecular FormulaC12H22FN3
Molecular Weight227.33 g/mol
Exact Mass227.18
IUPAC NameN'-(4-fluoro-2-azabicyclo[4.2.0]oct-1(6)-en-5-yl)-N-methylbutane-1,4-diamine
SMILESCNCCCCNC1C2=C(CC2)NCC1F
InChIInChI=1S/C12H22FN3/c1-14-6-2-3-7-15-12-9-4-5-11(9)16-8-10(12)13/h10,12,14-16H,2-8H2,1H3
InChIKeyHHGLLDQIBKROTP-UHFFFAOYSA-N
XLogP0.93
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-(4-fluoro-2-azabicyclo[4.2.0]oct-1(6)-en-5-yl)-N-methylbutane-1,4-diamine with MolForge

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

Launch Full Analysis

Related Compounds

N,5,6-trimethyl-1,2,3,4-tetrahydropyridin-4-amine
CID 118348561
7-Azabicyclo[4.2.0]oct-1(6)-ene
CID 156033721
N-ethyl-2-(methylaminomethyl)cyclohexen-1-amine
CID 156256569
2-[(dimethylamino)methyl]-N-propan-2-ylcyclohexen-1-amine
CID 13445920
N-ethyl-1,2,3,4,5,6-hexahydrocyclopenta[c]pyrrol-4-amine
CID 21757267

Frequently Asked Questions

What is the IUPAC name of N'-(4-fluoro-2-azabicyclo[4.2.0]oct-1(6)-en-5-yl)-N-methylbutane-1,4-diamine?
The IUPAC name of N'-(4-fluoro-2-azabicyclo[4.2.0]oct-1(6)-en-5-yl)-N-methylbutane-1,4-diamine (CID 155150692) is N'-(4-fluoro-2-azabicyclo[4.2.0]oct-1(6)-en-5-yl)-N-methylbutane-1,4-diamine.
What is the SMILES notation for N'-(4-fluoro-2-azabicyclo[4.2.0]oct-1(6)-en-5-yl)-N-methylbutane-1,4-diamine?
The canonical SMILES for N'-(4-fluoro-2-azabicyclo[4.2.0]oct-1(6)-en-5-yl)-N-methylbutane-1,4-diamine is CNCCCCNC1C2=C(CC2)NCC1F.
What is the InChIKey of N'-(4-fluoro-2-azabicyclo[4.2.0]oct-1(6)-en-5-yl)-N-methylbutane-1,4-diamine?
The InChIKey is HHGLLDQIBKROTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FN3/c1-14-6-2-3-7-15-12-9-4-5-11(9)16-8-10(12)13/h10,12,14-16H,2-8H2,1H3.
What are the key properties of N'-(4-fluoro-2-azabicyclo[4.2.0]oct-1(6)-en-5-yl)-N-methylbutane-1,4-diamine?
N'-(4-fluoro-2-azabicyclo[4.2.0]oct-1(6)-en-5-yl)-N-methylbutane-1,4-diamine has a molecular weight of 227.33 g/mol, XLogP of 0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-fluoro-2-azabicyclo[4.2.0]oct-1(6)-en-5-yl)-N-methylbutane-1,4-diamine is sourced from PubChem (CID 155150692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).