1-[1-(aminomethyl)cyclobutyl]-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine

C13H18BrFN2 — CID 116958816

IUPAC1-[1-(aminomethyl)cyclobutyl]-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine
SMILESCNC(c1cc(Br)ccc1F)C1(CN)CCC1
InChIInChI=1S/C13H18BrFN2/c1-17-12(13(8-16)5-2-6-13)10-7-9(14)3-4-11(10)15/h3-4,7,12,17H,2,5-6,8,16H2,1H3
InChIKeyHUEMNIGEXLPUIC-UHFFFAOYSA-N
MW301.20 g/mol
LogP2.98
Rot. Bonds4

About 1-[1-(aminomethyl)cyclobutyl]-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine

1-[1-(aminomethyl)cyclobutyl]-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine (PubChem CID 116958816) has the molecular formula C13H18BrFN2 and a molecular weight of 301.20 g/mol. Its IUPAC name is 1-[1-(aminomethyl)cyclobutyl]-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(aminomethyl)cyclobutyl]-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine
PubChem CID116958816
Molecular FormulaC13H18BrFN2
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC Name1-[1-(aminomethyl)cyclobutyl]-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine
SMILESCNC(c1cc(Br)ccc1F)C1(CN)CCC1
InChIInChI=1S/C13H18BrFN2/c1-17-12(13(8-16)5-2-6-13)10-7-9(14)3-4-11(10)15/h3-4,7,12,17H,2,5-6,8,16H2,1H3
InChIKeyHUEMNIGEXLPUIC-UHFFFAOYSA-N
XLogP2.98
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(aminomethyl)cyclobutyl]-1-(4-fluoro-3-methylphenyl)-N-methylmethanamine
CID 116958754
N-[(5-bromo-2-fluorophenyl)-(1-ethylcyclopentyl)methyl]ethanamine
CID 105011844
1-[1-(aminomethyl)cyclobutyl]-1-(2-bromophenyl)-N-methylmethanamine
CID 116958838
[(5-bromo-2-fluorophenyl)-(1-methylcyclopentyl)methyl]hydrazine
CID 105323101
[(5-bromo-2-fluorophenyl)-(1-methylcyclopropyl)methyl]hydrazine
CID 105253463
1-[1-(aminomethyl)cyclobutyl]-1-(2,4-dimethylphenyl)-N-methylmethanamine
CID 116958764
[(5-bromo-2-fluorophenyl)-(2-methylthiolan-2-yl)methyl]hydrazine
CID 105323190
[1-[(5-bromo-2-fluorophenyl)-(dimethylamino)methyl]cyclobutyl]methanol
CID 116912688
N-[(5-bromo-2-fluorophenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 105167473
1-(5-bromo-2-fluorophenyl)-N'-methylbutane-1,4-diamine
CID 116933922
4-amino-1-(5-bromo-2-fluorophenyl)-2-(methylamino)butan-1-ol
CID 83933860
(5-bromo-2-fluorophenyl)-(1-ethoxycyclopentyl)methanamine
CID 116761622

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)cyclobutyl]-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine?
The IUPAC name of 1-[1-(aminomethyl)cyclobutyl]-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine (CID 116958816) is 1-[1-(aminomethyl)cyclobutyl]-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine.
What is the SMILES notation for 1-[1-(aminomethyl)cyclobutyl]-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine?
The canonical SMILES for 1-[1-(aminomethyl)cyclobutyl]-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine is CNC(c1cc(Br)ccc1F)C1(CN)CCC1.
What is the InChIKey of 1-[1-(aminomethyl)cyclobutyl]-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine?
The InChIKey is HUEMNIGEXLPUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2/c1-17-12(13(8-16)5-2-6-13)10-7-9(14)3-4-11(10)15/h3-4,7,12,17H,2,5-6,8,16H2,1H3.
What are the key properties of 1-[1-(aminomethyl)cyclobutyl]-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine?
1-[1-(aminomethyl)cyclobutyl]-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine has a molecular weight of 301.20 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)cyclobutyl]-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine is sourced from PubChem (CID 116958816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).