[2-(3-bromo-4-methylphenyl)oxan-3-yl]methanamine

C13H18BrNO — CID 105411661

IUPAC[2-(3-bromo-4-methylphenyl)oxan-3-yl]methanamine
SMILESCc1ccc(C2OCCCC2CN)cc1Br
InChIInChI=1S/C13H18BrNO/c1-9-4-5-10(7-12(9)14)13-11(8-15)3-2-6-16-13/h4-5,7,11,13H,2-3,6,8,15H2,1H3
InChIKeyQHHIQXUMYQWTPX-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.18
Rot. Bonds2

About [2-(3-bromo-4-methylphenyl)oxan-3-yl]methanamine

[2-(3-bromo-4-methylphenyl)oxan-3-yl]methanamine (PubChem CID 105411661) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is [2-(3-bromo-4-methylphenyl)oxan-3-yl]methanamine.

Molecular Properties

Compound Name[2-(3-bromo-4-methylphenyl)oxan-3-yl]methanamine
PubChem CID105411661
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name[2-(3-bromo-4-methylphenyl)oxan-3-yl]methanamine
SMILESCc1ccc(C2OCCCC2CN)cc1Br
InChIInChI=1S/C13H18BrNO/c1-9-4-5-10(7-12(9)14)13-11(8-15)3-2-6-16-13/h4-5,7,11,13H,2-3,6,8,15H2,1H3
InChIKeyQHHIQXUMYQWTPX-UHFFFAOYSA-N
XLogP3.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(3-cyclopropylphenyl)oxan-3-yl]methanamine
CID 79978587
[(2S,3S)-2-phenyloxan-3-yl]methanamine
CID 51892912
[2-(4-bromo-5-methylthiophen-2-yl)oxan-3-yl]methanamine
CID 102844835
N-[[2-(4-bromo-3-methylphenyl)oxan-3-yl]methyl]propan-2-amine
CID 79365469
[2-(2,4,5-trimethylphenyl)oxan-3-yl]methanamine
CID 114078375
3-(chloromethyl)-2-(3-chloro-4-methylphenyl)oxane
CID 106819309
3-(chloromethyl)-2-(3-fluoro-4-methylphenyl)oxane
CID 79373688
[2-(furan-3-yl)oxan-3-yl]methanamine
CID 79367660
2-(3-bromo-4-fluorophenyl)oxan-3-amine
CID 79364591
2-(3-bromo-4-methylphenyl)oxolane-3-carboxylic acid
CID 105411654
N-[[2-(4-bromo-3-fluorophenyl)oxan-3-yl]methyl]propan-1-amine
CID 81440274
N-[[2-(4-fluoro-3-methylphenyl)oxan-3-yl]methyl]-2-methylpropan-2-amine
CID 79364659

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-4-methylphenyl)oxan-3-yl]methanamine?
The IUPAC name of [2-(3-bromo-4-methylphenyl)oxan-3-yl]methanamine (CID 105411661) is [2-(3-bromo-4-methylphenyl)oxan-3-yl]methanamine.
What is the SMILES notation for [2-(3-bromo-4-methylphenyl)oxan-3-yl]methanamine?
The canonical SMILES for [2-(3-bromo-4-methylphenyl)oxan-3-yl]methanamine is Cc1ccc(C2OCCCC2CN)cc1Br.
What is the InChIKey of [2-(3-bromo-4-methylphenyl)oxan-3-yl]methanamine?
The InChIKey is QHHIQXUMYQWTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-9-4-5-10(7-12(9)14)13-11(8-15)3-2-6-16-13/h4-5,7,11,13H,2-3,6,8,15H2,1H3.
What are the key properties of [2-(3-bromo-4-methylphenyl)oxan-3-yl]methanamine?
[2-(3-bromo-4-methylphenyl)oxan-3-yl]methanamine has a molecular weight of 284.20 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-4-methylphenyl)oxan-3-yl]methanamine is sourced from PubChem (CID 105411661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).