N-[[2-(4-bromo-3-methylphenyl)oxan-3-yl]methyl]propan-2-amine

C16H24BrNO — CID 79365469

IUPACN-[[2-(4-bromo-3-methylphenyl)oxan-3-yl]methyl]propan-2-amine
SMILESCc1cc(C2OCCCC2CNC(C)C)ccc1Br
InChIInChI=1S/C16H24BrNO/c1-11(2)18-10-14-5-4-8-19-16(14)13-6-7-15(17)12(3)9-13/h6-7,9,11,14,16,18H,4-5,8,10H2,1-3H3
InChIKeyHTTGZLZOHDUBRO-UHFFFAOYSA-N
MW326.28 g/mol
LogP4.22
Rot. Bonds4

About N-[[2-(4-bromo-3-methylphenyl)oxan-3-yl]methyl]propan-2-amine

N-[[2-(4-bromo-3-methylphenyl)oxan-3-yl]methyl]propan-2-amine (PubChem CID 79365469) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is N-[[2-(4-bromo-3-methylphenyl)oxan-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(4-bromo-3-methylphenyl)oxan-3-yl]methyl]propan-2-amine
PubChem CID79365469
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC NameN-[[2-(4-bromo-3-methylphenyl)oxan-3-yl]methyl]propan-2-amine
SMILESCc1cc(C2OCCCC2CNC(C)C)ccc1Br
InChIInChI=1S/C16H24BrNO/c1-11(2)18-10-14-5-4-8-19-16(14)13-6-7-15(17)12(3)9-13/h6-7,9,11,14,16,18H,4-5,8,10H2,1-3H3
InChIKeyHTTGZLZOHDUBRO-UHFFFAOYSA-N
XLogP4.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[2-(4-fluoro-3-methylphenyl)oxan-3-yl]methyl]propan-2-amine
CID 79365740
N-[[2-(4-bromo-3-fluorophenyl)oxolan-3-yl]methyl]propan-2-amine
CID 81441664
N-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)oxolan-3-yl]methyl]propan-2-amine
CID 79368351
[2-(3-bromo-4-methylphenyl)oxan-3-yl]methanamine
CID 105411661
N-[[2-(3-propan-2-yloxyphenyl)oxolan-3-yl]methyl]propan-2-amine
CID 79368826
N-[[2-(3-chlorophenyl)oxolan-3-yl]methyl]propan-2-amine
CID 79368166
N-[[2-(4-bromo-3-fluorophenyl)oxan-3-yl]methyl]propan-1-amine
CID 81440274
N-[[2-(4-ethylphenyl)oxolan-3-yl]methyl]propan-2-amine
CID 79367506
N-[[2-(1-methylpyrazol-4-yl)oxan-3-yl]methyl]propan-2-amine
CID 79365651
N-[[2-(4-fluoro-3-methylphenyl)oxan-3-yl]methyl]-2-methylpropan-2-amine
CID 79364659
N-[[2-(2,4-difluorophenyl)oxan-3-yl]methyl]propan-2-amine
CID 79365830
N-methyl-1-[2-(4-propan-2-yloxyphenyl)oxan-3-yl]methanamine
CID 79365715

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromo-3-methylphenyl)oxan-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(4-bromo-3-methylphenyl)oxan-3-yl]methyl]propan-2-amine (CID 79365469) is N-[[2-(4-bromo-3-methylphenyl)oxan-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(4-bromo-3-methylphenyl)oxan-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(4-bromo-3-methylphenyl)oxan-3-yl]methyl]propan-2-amine is Cc1cc(C2OCCCC2CNC(C)C)ccc1Br.
What is the InChIKey of N-[[2-(4-bromo-3-methylphenyl)oxan-3-yl]methyl]propan-2-amine?
The InChIKey is HTTGZLZOHDUBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-11(2)18-10-14-5-4-8-19-16(14)13-6-7-15(17)12(3)9-13/h6-7,9,11,14,16,18H,4-5,8,10H2,1-3H3.
What are the key properties of N-[[2-(4-bromo-3-methylphenyl)oxan-3-yl]methyl]propan-2-amine?
N-[[2-(4-bromo-3-methylphenyl)oxan-3-yl]methyl]propan-2-amine has a molecular weight of 326.28 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromo-3-methylphenyl)oxan-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 79365469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).