1-N-[1-(3-fluoro-4-methylphenyl)ethyl]cyclobutane-1,3-diamine

C13H19FN2 — CID 80562217

IUPAC1-N-[1-(3-fluoro-4-methylphenyl)ethyl]cyclobutane-1,3-diamine
SMILESCc1ccc(C(C)NC2CC(N)C2)cc1F
InChIInChI=1S/C13H19FN2/c1-8-3-4-10(5-13(8)14)9(2)16-12-6-11(15)7-12/h3-5,9,11-12,16H,6-7,15H2,1-2H3
InChIKeyBNGVXMIPRIAZEA-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.27
Rot. Bonds3

About 1-N-[1-(3-fluoro-4-methylphenyl)ethyl]cyclobutane-1,3-diamine

1-N-[1-(3-fluoro-4-methylphenyl)ethyl]cyclobutane-1,3-diamine (PubChem CID 80562217) has the molecular formula C13H19FN2 and a molecular weight of 222.31 g/mol. Its IUPAC name is 1-N-[1-(3-fluoro-4-methylphenyl)ethyl]cyclobutane-1,3-diamine.

Molecular Properties

Compound Name1-N-[1-(3-fluoro-4-methylphenyl)ethyl]cyclobutane-1,3-diamine
PubChem CID80562217
Molecular FormulaC13H19FN2
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Name1-N-[1-(3-fluoro-4-methylphenyl)ethyl]cyclobutane-1,3-diamine
SMILESCc1ccc(C(C)NC2CC(N)C2)cc1F
InChIInChI=1S/C13H19FN2/c1-8-3-4-10(5-13(8)14)9(2)16-12-6-11(15)7-12/h3-5,9,11-12,16H,6-7,15H2,1-2H3
InChIKeyBNGVXMIPRIAZEA-UHFFFAOYSA-N
XLogP2.27
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethoxy-N-[1-(3-fluoro-4-methylphenyl)ethyl]cyclobutan-1-amine
CID 112553182
1-N-[(1R)-1-(4-methylphenyl)ethyl]cyclobutane-1,3-diamine
CID 81349548
N-[1-(3-fluoro-4-methylphenyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 81297104
trans-(1R,2R)-2-[1-(3-fluoro-4-methylphenyl)ethylamino]cyclohexan-1-ol
CID 104926585
1-N-[(1S)-1-(3-bromophenyl)ethyl]cyclobutane-1,3-diamine
CID 81382055
4-N-[1-(4-chloro-3-fluorophenyl)ethyl]cyclohexane-1,4-diamine
CID 83068982
4-[(1S)-1-(cyclopentylamino)ethyl]-2-fluoroaniline
CID 29038584
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methylcyclobutan-1-amine
CID 115892503
1-N-[(1S)-1-pyridin-4-ylethyl]cyclobutane-1,3-diamine
CID 81406194
3-N-[(1S)-1-(4-fluorophenyl)ethyl]cyclopentane-1,3-diamine
CID 81348443
N-[1-(3,4-difluorophenyl)ethyl]cycloheptanamine
CID 43081886
2-fluoro-4-[1-(3-fluoro-4-methylphenyl)ethyl]-1-methylbenzene
CID 145113474

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(3-fluoro-4-methylphenyl)ethyl]cyclobutane-1,3-diamine?
The IUPAC name of 1-N-[1-(3-fluoro-4-methylphenyl)ethyl]cyclobutane-1,3-diamine (CID 80562217) is 1-N-[1-(3-fluoro-4-methylphenyl)ethyl]cyclobutane-1,3-diamine.
What is the SMILES notation for 1-N-[1-(3-fluoro-4-methylphenyl)ethyl]cyclobutane-1,3-diamine?
The canonical SMILES for 1-N-[1-(3-fluoro-4-methylphenyl)ethyl]cyclobutane-1,3-diamine is Cc1ccc(C(C)NC2CC(N)C2)cc1F.
What is the InChIKey of 1-N-[1-(3-fluoro-4-methylphenyl)ethyl]cyclobutane-1,3-diamine?
The InChIKey is BNGVXMIPRIAZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2/c1-8-3-4-10(5-13(8)14)9(2)16-12-6-11(15)7-12/h3-5,9,11-12,16H,6-7,15H2,1-2H3.
What are the key properties of 1-N-[1-(3-fluoro-4-methylphenyl)ethyl]cyclobutane-1,3-diamine?
1-N-[1-(3-fluoro-4-methylphenyl)ethyl]cyclobutane-1,3-diamine has a molecular weight of 222.31 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(3-fluoro-4-methylphenyl)ethyl]cyclobutane-1,3-diamine is sourced from PubChem (CID 80562217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).