[4-(3-bromophenyl)oxan-4-yl]methanamine

C12H16BrNO — CID 43345651

IUPAC[4-(3-bromophenyl)oxan-4-yl]methanamine
SMILESNCC1(c2cccc(Br)c2)CCOCC1
InChIInChI=1S/C12H16BrNO/c13-11-3-1-2-10(8-11)12(9-14)4-6-15-7-5-12/h1-3,8H,4-7,9,14H2
InChIKeyKXGIGZOVPLIGPH-UHFFFAOYSA-N
MW270.17 g/mol
LogP2.46
Rot. Bonds2

About [4-(3-bromophenyl)oxan-4-yl]methanamine

[4-(3-bromophenyl)oxan-4-yl]methanamine (PubChem CID 43345651) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is [4-(3-bromophenyl)oxan-4-yl]methanamine.

Molecular Properties

Compound Name[4-(3-bromophenyl)oxan-4-yl]methanamine
PubChem CID43345651
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name[4-(3-bromophenyl)oxan-4-yl]methanamine
SMILESNCC1(c2cccc(Br)c2)CCOCC1
InChIInChI=1S/C12H16BrNO/c13-11-3-1-2-10(8-11)12(9-14)4-6-15-7-5-12/h1-3,8H,4-7,9,14H2
InChIKeyKXGIGZOVPLIGPH-UHFFFAOYSA-N
XLogP2.46
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(3-bromophenyl)oxan-4-yl]methanamine?
The IUPAC name of [4-(3-bromophenyl)oxan-4-yl]methanamine (CID 43345651) is [4-(3-bromophenyl)oxan-4-yl]methanamine.
What is the SMILES notation for [4-(3-bromophenyl)oxan-4-yl]methanamine?
The canonical SMILES for [4-(3-bromophenyl)oxan-4-yl]methanamine is NCC1(c2cccc(Br)c2)CCOCC1.
What is the InChIKey of [4-(3-bromophenyl)oxan-4-yl]methanamine?
The InChIKey is KXGIGZOVPLIGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c13-11-3-1-2-10(8-11)12(9-14)4-6-15-7-5-12/h1-3,8H,4-7,9,14H2.
What are the key properties of [4-(3-bromophenyl)oxan-4-yl]methanamine?
[4-(3-bromophenyl)oxan-4-yl]methanamine has a molecular weight of 270.17 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromophenyl)oxan-4-yl]methanamine is sourced from PubChem (CID 43345651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).