1-(2-bromo-3-methylphenyl)-N-methyl-1-(oxan-3-yl)methanamine

C14H20BrNO — CID 114024257

IUPAC1-(2-bromo-3-methylphenyl)-N-methyl-1-(oxan-3-yl)methanamine
SMILESCNC(c1cccc(C)c1Br)C1CCCOC1
InChIInChI=1S/C14H20BrNO/c1-10-5-3-7-12(13(10)15)14(16-2)11-6-4-8-17-9-11/h3,5,7,11,14,16H,4,6,8-9H2,1-2H3
InChIKeyDNPKPTIKABGGGR-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.44
Rot. Bonds3

About 1-(2-bromo-3-methylphenyl)-N-methyl-1-(oxan-3-yl)methanamine

1-(2-bromo-3-methylphenyl)-N-methyl-1-(oxan-3-yl)methanamine (PubChem CID 114024257) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 1-(2-bromo-3-methylphenyl)-N-methyl-1-(oxan-3-yl)methanamine.

Molecular Properties

Compound Name1-(2-bromo-3-methylphenyl)-N-methyl-1-(oxan-3-yl)methanamine
PubChem CID114024257
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name1-(2-bromo-3-methylphenyl)-N-methyl-1-(oxan-3-yl)methanamine
SMILESCNC(c1cccc(C)c1Br)C1CCCOC1
InChIInChI=1S/C14H20BrNO/c1-10-5-3-7-12(13(10)15)14(16-2)11-6-4-8-17-9-11/h3,5,7,11,14,16H,4,6,8-9H2,1-2H3
InChIKeyDNPKPTIKABGGGR-UHFFFAOYSA-N
XLogP3.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-ethylphenyl)-N-methyl-1-(oxan-3-yl)methanamine
CID 107139167
N-methyl-1-(7-methyl-1-benzofuran-2-yl)-1-(oxan-3-yl)methanamine
CID 114729155
[(2-methylphenyl)-(oxan-3-yl)methyl]hydrazine
CID 105229812
N-[(2-fluoro-3-methylphenyl)-(oxan-3-yl)methyl]ethanamine
CID 107137030
1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 81473942
1-(2-bromo-3-methylphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 114024223
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine
CID 107136313
1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-1-(oxan-3-yl)methanamine
CID 102827463
1-(5-fluoro-2-methoxyphenyl)-N-methyl-1-(oxan-3-yl)methanamine
CID 63012561
(3-bromo-2-methylphenyl)-(oxan-3-yl)methanamine
CID 107139205
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(oxan-3-yl)methanamine
CID 104541616
[(5-bromo-2-methylphenyl)-(oxan-3-yl)methyl]hydrazine
CID 107139910

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-methylphenyl)-N-methyl-1-(oxan-3-yl)methanamine?
The IUPAC name of 1-(2-bromo-3-methylphenyl)-N-methyl-1-(oxan-3-yl)methanamine (CID 114024257) is 1-(2-bromo-3-methylphenyl)-N-methyl-1-(oxan-3-yl)methanamine.
What is the SMILES notation for 1-(2-bromo-3-methylphenyl)-N-methyl-1-(oxan-3-yl)methanamine?
The canonical SMILES for 1-(2-bromo-3-methylphenyl)-N-methyl-1-(oxan-3-yl)methanamine is CNC(c1cccc(C)c1Br)C1CCCOC1.
What is the InChIKey of 1-(2-bromo-3-methylphenyl)-N-methyl-1-(oxan-3-yl)methanamine?
The InChIKey is DNPKPTIKABGGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-10-5-3-7-12(13(10)15)14(16-2)11-6-4-8-17-9-11/h3,5,7,11,14,16H,4,6,8-9H2,1-2H3.
What are the key properties of 1-(2-bromo-3-methylphenyl)-N-methyl-1-(oxan-3-yl)methanamine?
1-(2-bromo-3-methylphenyl)-N-methyl-1-(oxan-3-yl)methanamine has a molecular weight of 298.22 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-methylphenyl)-N-methyl-1-(oxan-3-yl)methanamine is sourced from PubChem (CID 114024257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).