[4-bromo-2-(oxan-2-ylmethoxy)phenyl]methanamine

C13H18BrNO2 — CID 113222838

IUPAC[4-bromo-2-(oxan-2-ylmethoxy)phenyl]methanamine
SMILESNCc1ccc(Br)cc1OCC1CCCCO1
InChIInChI=1S/C13H18BrNO2/c14-11-5-4-10(8-15)13(7-11)17-9-12-3-1-2-6-16-12/h4-5,7,12H,1-3,6,8-9,15H2
InChIKeyLEVCHPHJGXUBCV-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.86
Rot. Bonds4

About [4-bromo-2-(oxan-2-ylmethoxy)phenyl]methanamine

[4-bromo-2-(oxan-2-ylmethoxy)phenyl]methanamine (PubChem CID 113222838) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is [4-bromo-2-(oxan-2-ylmethoxy)phenyl]methanamine.

Molecular Properties

Compound Name[4-bromo-2-(oxan-2-ylmethoxy)phenyl]methanamine
PubChem CID113222838
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name[4-bromo-2-(oxan-2-ylmethoxy)phenyl]methanamine
SMILESNCc1ccc(Br)cc1OCC1CCCCO1
InChIInChI=1S/C13H18BrNO2/c14-11-5-4-10(8-15)13(7-11)17-9-12-3-1-2-6-16-12/h4-5,7,12H,1-3,6,8-9,15H2
InChIKeyLEVCHPHJGXUBCV-UHFFFAOYSA-N
XLogP2.86
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-methoxy-2-(oxan-2-ylmethoxy)phenyl]methanol
CID 61267945
[5-bromo-2-(cyclopentylmethoxy)phenyl]methanamine
CID 61344976
4-bromo-3-(oxolan-2-ylmethoxy)aniline
CID 103008573
4-bromo-5-fluoro-2-(oxan-2-ylmethoxy)aniline
CID 116736435
1-[4-methoxy-2-(oxan-2-ylmethoxy)phenyl]-N-methylmethanamine
CID 61268338
4-chloro-2-(oxan-2-ylmethoxy)aniline
CID 62306028
5-fluoro-2-[[(2R)-oxan-2-yl]methoxy]aniline
CID 26189643
4-methoxy-3-(oxan-2-ylmethoxy)aniline
CID 43591699
2-amino-3-(oxan-2-ylmethoxy)phenol
CID 114764427
[6-methyl-2-(oxan-2-ylmethoxy)pyrimidin-4-yl]methanamine
CID 107542496
2-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxane
CID 112621341
2-amino-N-[2-(oxan-2-ylmethoxy)phenyl]acetamide
CID 119302622

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(oxan-2-ylmethoxy)phenyl]methanamine?
The IUPAC name of [4-bromo-2-(oxan-2-ylmethoxy)phenyl]methanamine (CID 113222838) is [4-bromo-2-(oxan-2-ylmethoxy)phenyl]methanamine.
What is the SMILES notation for [4-bromo-2-(oxan-2-ylmethoxy)phenyl]methanamine?
The canonical SMILES for [4-bromo-2-(oxan-2-ylmethoxy)phenyl]methanamine is NCc1ccc(Br)cc1OCC1CCCCO1.
What is the InChIKey of [4-bromo-2-(oxan-2-ylmethoxy)phenyl]methanamine?
The InChIKey is LEVCHPHJGXUBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c14-11-5-4-10(8-15)13(7-11)17-9-12-3-1-2-6-16-12/h4-5,7,12H,1-3,6,8-9,15H2.
What are the key properties of [4-bromo-2-(oxan-2-ylmethoxy)phenyl]methanamine?
[4-bromo-2-(oxan-2-ylmethoxy)phenyl]methanamine has a molecular weight of 300.20 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(oxan-2-ylmethoxy)phenyl]methanamine is sourced from PubChem (CID 113222838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).