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

C13H18BrNO — CID 107136978

IUPAC(4-bromo-2-methylphenyl)-(oxan-3-yl)methanamine
SMILESCc1cc(Br)ccc1C(N)C1CCCOC1
InChIInChI=1S/C13H18BrNO/c1-9-7-11(14)4-5-12(9)13(15)10-3-2-6-16-8-10/h4-5,7,10,13H,2-3,6,8,15H2,1H3
InChIKeyQDPNDVDDDCBQAE-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.18
Rot. Bonds2

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

(4-bromo-2-methylphenyl)-(oxan-3-yl)methanamine (PubChem CID 107136978) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is (4-bromo-2-methylphenyl)-(oxan-3-yl)methanamine.

Molecular Properties

Compound Name(4-bromo-2-methylphenyl)-(oxan-3-yl)methanamine
PubChem CID107136978
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name(4-bromo-2-methylphenyl)-(oxan-3-yl)methanamine
SMILESCc1cc(Br)ccc1C(N)C1CCCOC1
InChIInChI=1S/C13H18BrNO/c1-9-7-11(14)4-5-12(9)13(15)10-3-2-6-16-8-10/h4-5,7,10,13H,2-3,6,8,15H2,1H3
InChIKeyQDPNDVDDDCBQAE-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

(5-bromo-2-methylphenyl)-(oxan-3-yl)methanol
CID 107139423
(3-bromo-2-methylphenyl)-(oxan-3-yl)methanamine
CID 107139205
(2-bromo-4-fluorophenyl)-(oxan-3-yl)methanamine
CID 107138851
(4-bromo-2-methylphenyl)-(4-methylcyclohexyl)methanamine
CID 104987996
[(5-bromo-2-methylphenyl)-(oxan-3-yl)methyl]hydrazine
CID 107139910
(3,5-dibromophenyl)-(oxan-3-yl)methanamine
CID 107978057
N-[(5-bromo-2-methylphenyl)-(oxan-3-yl)methyl]ethanamine
CID 107138948
(R)-(5-bromo-2-methylphenyl)-cyclopentylmethanamine;hydrochloride
CID 171203860
(2-methoxyphenyl)-(oxan-3-yl)methanamine
CID 65331854
(2-chloro-4-methylphenyl)-(oxolan-3-yl)methanamine
CID 106857610
[(2,5-dibromophenyl)-(oxan-3-yl)methyl]hydrazine
CID 107139773
1-(4-bromo-2-methylphenyl)-2-cyclopentylethanamine
CID 115847235

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methylphenyl)-(oxan-3-yl)methanamine?
The IUPAC name of (4-bromo-2-methylphenyl)-(oxan-3-yl)methanamine (CID 107136978) is (4-bromo-2-methylphenyl)-(oxan-3-yl)methanamine.
What is the SMILES notation for (4-bromo-2-methylphenyl)-(oxan-3-yl)methanamine?
The canonical SMILES for (4-bromo-2-methylphenyl)-(oxan-3-yl)methanamine is Cc1cc(Br)ccc1C(N)C1CCCOC1.
What is the InChIKey of (4-bromo-2-methylphenyl)-(oxan-3-yl)methanamine?
The InChIKey is QDPNDVDDDCBQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-9-7-11(14)4-5-12(9)13(15)10-3-2-6-16-8-10/h4-5,7,10,13H,2-3,6,8,15H2,1H3.
What are the key properties of (4-bromo-2-methylphenyl)-(oxan-3-yl)methanamine?
(4-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 (4-bromo-2-methylphenyl)-(oxan-3-yl)methanamine is sourced from PubChem (CID 107136978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).