N-(3-bromo-5-methoxyphenyl)oxan-3-amine

C12H16BrNO2 — CID 82857777

IUPACN-(3-bromo-5-methoxyphenyl)oxan-3-amine
SMILESCOc1cc(Br)cc(NC2CCCOC2)c1
InChIInChI=1S/C12H16BrNO2/c1-15-12-6-9(13)5-11(7-12)14-10-3-2-4-16-8-10/h5-7,10,14H,2-4,8H2,1H3
InChIKeyORXHGJMKBZLMKH-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.05
Rot. Bonds3

About N-(3-bromo-5-methoxyphenyl)oxan-3-amine

N-(3-bromo-5-methoxyphenyl)oxan-3-amine (PubChem CID 82857777) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is N-(3-bromo-5-methoxyphenyl)oxan-3-amine.

Molecular Properties

Compound NameN-(3-bromo-5-methoxyphenyl)oxan-3-amine
PubChem CID82857777
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC NameN-(3-bromo-5-methoxyphenyl)oxan-3-amine
SMILESCOc1cc(Br)cc(NC2CCCOC2)c1
InChIInChI=1S/C12H16BrNO2/c1-15-12-6-9(13)5-11(7-12)14-10-3-2-4-16-8-10/h5-7,10,14H,2-4,8H2,1H3
InChIKeyORXHGJMKBZLMKH-UHFFFAOYSA-N
XLogP3.05
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-methoxyphenyl)oxan-3-amine?
The IUPAC name of N-(3-bromo-5-methoxyphenyl)oxan-3-amine (CID 82857777) is N-(3-bromo-5-methoxyphenyl)oxan-3-amine.
What is the SMILES notation for N-(3-bromo-5-methoxyphenyl)oxan-3-amine?
The canonical SMILES for N-(3-bromo-5-methoxyphenyl)oxan-3-amine is COc1cc(Br)cc(NC2CCCOC2)c1.
What is the InChIKey of N-(3-bromo-5-methoxyphenyl)oxan-3-amine?
The InChIKey is ORXHGJMKBZLMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-15-12-6-9(13)5-11(7-12)14-10-3-2-4-16-8-10/h5-7,10,14H,2-4,8H2,1H3.
What are the key properties of N-(3-bromo-5-methoxyphenyl)oxan-3-amine?
N-(3-bromo-5-methoxyphenyl)oxan-3-amine has a molecular weight of 286.17 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-methoxyphenyl)oxan-3-amine is sourced from PubChem (CID 82857777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).