N-[(5-bromo-2-methylphenyl)-(oxan-3-yl)methyl]ethanamine

C15H22BrNO — CID 107138948

IUPACN-[(5-bromo-2-methylphenyl)-(oxan-3-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)ccc1C)C1CCCOC1
InChIInChI=1S/C15H22BrNO/c1-3-17-15(12-5-4-8-18-10-12)14-9-13(16)7-6-11(14)2/h6-7,9,12,15,17H,3-5,8,10H2,1-2H3
InChIKeyIIUFIXHWGBWNHE-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.83
Rot. Bonds4

About N-[(5-bromo-2-methylphenyl)-(oxan-3-yl)methyl]ethanamine

N-[(5-bromo-2-methylphenyl)-(oxan-3-yl)methyl]ethanamine (PubChem CID 107138948) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is N-[(5-bromo-2-methylphenyl)-(oxan-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-methylphenyl)-(oxan-3-yl)methyl]ethanamine
PubChem CID107138948
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC NameN-[(5-bromo-2-methylphenyl)-(oxan-3-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)ccc1C)C1CCCOC1
InChIInChI=1S/C15H22BrNO/c1-3-17-15(12-5-4-8-18-10-12)14-9-13(16)7-6-11(14)2/h6-7,9,12,15,17H,3-5,8,10H2,1-2H3
InChIKeyIIUFIXHWGBWNHE-UHFFFAOYSA-N
XLogP3.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(5-bromo-2-methylphenyl)-(oxan-3-yl)methyl]hydrazine
CID 107139910
N-[oxan-3-yl-(2,4,5-trimethylphenyl)methyl]ethanamine
CID 65332034
N-[(2,5-dibromo-4-methylphenyl)-(oxan-3-yl)methyl]ethanamine
CID 81473120
N-[(5-bromo-2-chlorophenyl)-(oxan-3-yl)methyl]propan-1-amine
CID 107138915
(5-bromo-2-methylphenyl)-(oxan-3-yl)methanol
CID 107139423
N-[(5-fluoro-2-methylphenyl)-(oxan-3-yl)methyl]propan-1-amine
CID 65333512
N-[(2-fluoro-3-methylphenyl)-(oxan-3-yl)methyl]ethanamine
CID 107137030
N-[(4-fluoro-3-methylphenyl)-(oxan-3-yl)methyl]ethanamine
CID 65331655
N-[(2,5-difluorophenyl)-(oxan-3-yl)methyl]ethanamine
CID 63010696
N-[(2-methylphenyl)-(oxolan-3-yl)methyl]ethanamine
CID 63563797
N-[(2-methoxy-5-methylphenyl)-(oxan-3-yl)methyl]ethanamine
CID 63011043
N-[(5-methylfuran-2-yl)-(oxan-3-yl)methyl]ethanamine
CID 63015763

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methylphenyl)-(oxan-3-yl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-2-methylphenyl)-(oxan-3-yl)methyl]ethanamine (CID 107138948) is N-[(5-bromo-2-methylphenyl)-(oxan-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-2-methylphenyl)-(oxan-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-2-methylphenyl)-(oxan-3-yl)methyl]ethanamine is CCNC(c1cc(Br)ccc1C)C1CCCOC1.
What is the InChIKey of N-[(5-bromo-2-methylphenyl)-(oxan-3-yl)methyl]ethanamine?
The InChIKey is IIUFIXHWGBWNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-3-17-15(12-5-4-8-18-10-12)14-9-13(16)7-6-11(14)2/h6-7,9,12,15,17H,3-5,8,10H2,1-2H3.
What are the key properties of N-[(5-bromo-2-methylphenyl)-(oxan-3-yl)methyl]ethanamine?
N-[(5-bromo-2-methylphenyl)-(oxan-3-yl)methyl]ethanamine has a molecular weight of 312.25 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methylphenyl)-(oxan-3-yl)methyl]ethanamine is sourced from PubChem (CID 107138948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).