N-(2-bromo-3-chlorophenyl)oxan-3-amine

C11H13BrClNO — CID 103478147

IUPACN-(2-bromo-3-chlorophenyl)oxan-3-amine
SMILESClc1cccc(NC2CCCOC2)c1Br
InChIInChI=1S/C11H13BrClNO/c12-11-9(13)4-1-5-10(11)14-8-3-2-6-15-7-8/h1,4-5,8,14H,2-3,6-7H2
InChIKeyXCERUGRBASMWIQ-UHFFFAOYSA-N
MW290.59 g/mol
LogP3.69
Rot. Bonds2

About N-(2-bromo-3-chlorophenyl)oxan-3-amine

N-(2-bromo-3-chlorophenyl)oxan-3-amine (PubChem CID 103478147) has the molecular formula C11H13BrClNO and a molecular weight of 290.59 g/mol. Its IUPAC name is N-(2-bromo-3-chlorophenyl)oxan-3-amine.

Molecular Properties

Compound NameN-(2-bromo-3-chlorophenyl)oxan-3-amine
PubChem CID103478147
Molecular FormulaC11H13BrClNO
Molecular Weight290.59 g/mol
Exact Mass288.99
IUPAC NameN-(2-bromo-3-chlorophenyl)oxan-3-amine
SMILESClc1cccc(NC2CCCOC2)c1Br
InChIInChI=1S/C11H13BrClNO/c12-11-9(13)4-1-5-10(11)14-8-3-2-6-15-7-8/h1,4-5,8,14H,2-3,6-7H2
InChIKeyXCERUGRBASMWIQ-UHFFFAOYSA-N
XLogP3.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.59
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-chlorophenyl)oxan-3-amine?
The IUPAC name of N-(2-bromo-3-chlorophenyl)oxan-3-amine (CID 103478147) is N-(2-bromo-3-chlorophenyl)oxan-3-amine.
What is the SMILES notation for N-(2-bromo-3-chlorophenyl)oxan-3-amine?
The canonical SMILES for N-(2-bromo-3-chlorophenyl)oxan-3-amine is Clc1cccc(NC2CCCOC2)c1Br.
What is the InChIKey of N-(2-bromo-3-chlorophenyl)oxan-3-amine?
The InChIKey is XCERUGRBASMWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO/c12-11-9(13)4-1-5-10(11)14-8-3-2-6-15-7-8/h1,4-5,8,14H,2-3,6-7H2.
What are the key properties of N-(2-bromo-3-chlorophenyl)oxan-3-amine?
N-(2-bromo-3-chlorophenyl)oxan-3-amine has a molecular weight of 290.59 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-chlorophenyl)oxan-3-amine is sourced from PubChem (CID 103478147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).