(3-bromo-2-methylphenyl)-(oxan-3-yl)methanamine

C13H18BrNO — CID 107139205

IUPAC(3-bromo-2-methylphenyl)-(oxan-3-yl)methanamine
SMILESCc1c(Br)cccc1C(N)C1CCCOC1
InChIInChI=1S/C13H18BrNO/c1-9-11(5-2-6-12(9)14)13(15)10-4-3-7-16-8-10/h2,5-6,10,13H,3-4,7-8,15H2,1H3
InChIKeyIIMHJGGYSNQXII-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.18
Rot. Bonds2

About (3-bromo-2-methylphenyl)-(oxan-3-yl)methanamine

(3-bromo-2-methylphenyl)-(oxan-3-yl)methanamine (PubChem CID 107139205) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is (3-bromo-2-methylphenyl)-(oxan-3-yl)methanamine.

Molecular Properties

Compound Name(3-bromo-2-methylphenyl)-(oxan-3-yl)methanamine
PubChem CID107139205
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name(3-bromo-2-methylphenyl)-(oxan-3-yl)methanamine
SMILESCc1c(Br)cccc1C(N)C1CCCOC1
InChIInChI=1S/C13H18BrNO/c1-9-11(5-2-6-12(9)14)13(15)10-4-3-7-16-8-10/h2,5-6,10,13H,3-4,7-8,15H2,1H3
InChIKeyIIMHJGGYSNQXII-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

(4-bromo-2-methylphenyl)-(oxan-3-yl)methanamine
CID 107136978
(2-methoxyphenyl)-(oxan-3-yl)methanamine
CID 65331854
(2-bromo-4-fluorophenyl)-(oxan-3-yl)methanamine
CID 107138851
5-[amino(oxan-3-yl)methyl]-6-bromo-1,3-dihydrobenzimidazol-2-one
CID 55150878
(3-methylsulfonylphenyl)-(oxan-3-yl)methanamine
CID 107139201
1H-indol-3-yl(oxan-3-yl)methanamine
CID 112742639
1-(2-bromo-3-methylphenyl)-N-methyl-1-(oxan-3-yl)methanamine
CID 114024257
(3,5-dibromophenyl)-(oxan-3-yl)methanamine
CID 107978057
(R)-(2,3-dimethylphenyl)-(oxan-4-yl)methanamine
CID 131424754
3-[amino(cyclobutyl)methyl]-2-methylphenol
CID 130061106
(R)-(2-bromophenyl)-cyclobutylmethanamine;hydrochloride
CID 171198060
(R)-(2-bromo-3-methylphenyl)-cyclobutylmethanamine
CID 130714890

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-methylphenyl)-(oxan-3-yl)methanamine?
The IUPAC name of (3-bromo-2-methylphenyl)-(oxan-3-yl)methanamine (CID 107139205) is (3-bromo-2-methylphenyl)-(oxan-3-yl)methanamine.
What is the SMILES notation for (3-bromo-2-methylphenyl)-(oxan-3-yl)methanamine?
The canonical SMILES for (3-bromo-2-methylphenyl)-(oxan-3-yl)methanamine is Cc1c(Br)cccc1C(N)C1CCCOC1.
What is the InChIKey of (3-bromo-2-methylphenyl)-(oxan-3-yl)methanamine?
The InChIKey is IIMHJGGYSNQXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-9-11(5-2-6-12(9)14)13(15)10-4-3-7-16-8-10/h2,5-6,10,13H,3-4,7-8,15H2,1H3.
What are the key properties of (3-bromo-2-methylphenyl)-(oxan-3-yl)methanamine?
(3-bromo-2-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 (3-bromo-2-methylphenyl)-(oxan-3-yl)methanamine is sourced from PubChem (CID 107139205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).