2-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]phenol

C13H18BrNO2 — CID 114118923

IUPAC2-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]phenol
SMILESCOC1(CNCc2ccc(O)c(Br)c2)CCC1
InChIInChI=1S/C13H18BrNO2/c1-17-13(5-2-6-13)9-15-8-10-3-4-12(16)11(14)7-10/h3-4,7,15-16H,2,5-6,8-9H2,1H3
InChIKeyPHFOKYBKSFYWDX-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.81
Rot. Bonds5

About 2-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]phenol

2-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]phenol (PubChem CID 114118923) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]phenol
PubChem CID114118923
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name2-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]phenol
SMILESCOC1(CNCc2ccc(O)c(Br)c2)CCC1
InChIInChI=1S/C13H18BrNO2/c1-17-13(5-2-6-13)9-15-8-10-3-4-12(16)11(14)7-10/h3-4,7,15-16H,2,5-6,8-9H2,1H3
InChIKeyPHFOKYBKSFYWDX-UHFFFAOYSA-N
XLogP2.81
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(1-methoxycyclobutyl)methylamino]methyl]phenol
CID 102809731
2-bromo-4-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol
CID 80723443
N-[(1-methoxycyclobutyl)methyl]-1-naphthalen-2-ylmethanamine
CID 103991561
2-bromo-4-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]phenol
CID 65117949
1-(3-fluoro-4-methylphenyl)-N-[(1-methoxycyclobutyl)methyl]methanamine
CID 103991560
1-(3-chloro-4-fluorophenyl)-N-[(1-methoxycyclobutyl)methyl]methanamine
CID 103991536
1-(3,4-dibromophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 113443345
methyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]acetate
CID 63045145
N-[(1-methoxycyclobutyl)methyl]-1-(4-phenylphenyl)methanamine
CID 103991761
1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(1-methoxycyclobutyl)methyl]methanamine
CID 103991711
1-(3-bromo-4-methylphenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104705138
N-[(1-methoxycyclobutyl)methyl]-1-pyridin-4-ylmethanamine
CID 103991879

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]phenol?
The IUPAC name of 2-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]phenol (CID 114118923) is 2-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]phenol.
What is the SMILES notation for 2-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]phenol?
The canonical SMILES for 2-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]phenol is COC1(CNCc2ccc(O)c(Br)c2)CCC1.
What is the InChIKey of 2-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]phenol?
The InChIKey is PHFOKYBKSFYWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-17-13(5-2-6-13)9-15-8-10-3-4-12(16)11(14)7-10/h3-4,7,15-16H,2,5-6,8-9H2,1H3.
What are the key properties of 2-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]phenol?
2-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]phenol has a molecular weight of 300.20 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]phenol is sourced from PubChem (CID 114118923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).