[4-(7-bromo-1,3-benzoxazol-2-yl)oxan-4-yl]methanamine

C13H15BrN2O2 — CID 113310255

IUPAC[4-(7-bromo-1,3-benzoxazol-2-yl)oxan-4-yl]methanamine
SMILESNCC1(c2nc3cccc(Br)c3o2)CCOCC1
InChIInChI=1S/C13H15BrN2O2/c14-9-2-1-3-10-11(9)18-12(16-10)13(8-15)4-6-17-7-5-13/h1-3H,4-8,15H2
InChIKeySSCONRLHPRNRTL-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.60
Rot. Bonds2

About [4-(7-bromo-1,3-benzoxazol-2-yl)oxan-4-yl]methanamine

[4-(7-bromo-1,3-benzoxazol-2-yl)oxan-4-yl]methanamine (PubChem CID 113310255) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is [4-(7-bromo-1,3-benzoxazol-2-yl)oxan-4-yl]methanamine.

Molecular Properties

Compound Name[4-(7-bromo-1,3-benzoxazol-2-yl)oxan-4-yl]methanamine
PubChem CID113310255
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name[4-(7-bromo-1,3-benzoxazol-2-yl)oxan-4-yl]methanamine
SMILESNCC1(c2nc3cccc(Br)c3o2)CCOCC1
InChIInChI=1S/C13H15BrN2O2/c14-9-2-1-3-10-11(9)18-12(16-10)13(8-15)4-6-17-7-5-13/h1-3H,4-8,15H2
InChIKeySSCONRLHPRNRTL-UHFFFAOYSA-N
XLogP2.60
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(7-methyl-1,3-benzoxazol-2-yl)cycloheptyl]methanamine
CID 115444602
7-bromo-2-(3-propylpyrrolidin-3-yl)-1,3-benzoxazole
CID 81494314
7-bromo-2-fluoro-1,3-benzoxazole
CID 131072299
7-bromo-2-(difluoromethyl)-1,3-benzoxazole
CID 131119022
[4-[3-(4-methylthiophen-3-yl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
CID 115440192
[4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
CID 115440111
(4-pyridin-4-yloxan-4-yl)methanamine
CID 80524202
[1-(5-chloro-1,3-benzoxazol-2-yl)cyclopropyl]methanamine
CID 115451004
4-(7-bromo-1,3-benzoxazol-2-yl)pentan-1-amine
CID 104685987
potassium 7-bromo-1,3-benzoxazole-2-carboxylate
CID 162763817
[4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
CID 106847445
[4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]methanamine
CID 115440137

Frequently Asked Questions

What is the IUPAC name of [4-(7-bromo-1,3-benzoxazol-2-yl)oxan-4-yl]methanamine?
The IUPAC name of [4-(7-bromo-1,3-benzoxazol-2-yl)oxan-4-yl]methanamine (CID 113310255) is [4-(7-bromo-1,3-benzoxazol-2-yl)oxan-4-yl]methanamine.
What is the SMILES notation for [4-(7-bromo-1,3-benzoxazol-2-yl)oxan-4-yl]methanamine?
The canonical SMILES for [4-(7-bromo-1,3-benzoxazol-2-yl)oxan-4-yl]methanamine is NCC1(c2nc3cccc(Br)c3o2)CCOCC1.
What is the InChIKey of [4-(7-bromo-1,3-benzoxazol-2-yl)oxan-4-yl]methanamine?
The InChIKey is SSCONRLHPRNRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c14-9-2-1-3-10-11(9)18-12(16-10)13(8-15)4-6-17-7-5-13/h1-3H,4-8,15H2.
What are the key properties of [4-(7-bromo-1,3-benzoxazol-2-yl)oxan-4-yl]methanamine?
[4-(7-bromo-1,3-benzoxazol-2-yl)oxan-4-yl]methanamine has a molecular weight of 311.18 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-bromo-1,3-benzoxazol-2-yl)oxan-4-yl]methanamine is sourced from PubChem (CID 113310255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).