4-(7-bromo-1,3-benzoxazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine

C16H21BrN2O — CID 102629616

IUPAC4-(7-bromo-1,3-benzoxazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine
SMILESCC1C(N)CCC(c2nc3cccc(Br)c3o2)C1(C)C
InChIInChI=1S/C16H21BrN2O/c1-9-12(18)8-7-10(16(9,2)3)15-19-13-6-4-5-11(17)14(13)20-15/h4-6,9-10,12H,7-8,18H2,1-3H3
InChIKeyRBMKGOCCAXYGPZ-UHFFFAOYSA-N
MW337.26 g/mol
LogP4.46
Rot. Bonds1

About 4-(7-bromo-1,3-benzoxazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine

4-(7-bromo-1,3-benzoxazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine (PubChem CID 102629616) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is 4-(7-bromo-1,3-benzoxazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name4-(7-bromo-1,3-benzoxazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine
PubChem CID102629616
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name4-(7-bromo-1,3-benzoxazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine
SMILESCC1C(N)CCC(c2nc3cccc(Br)c3o2)C1(C)C
InChIInChI=1S/C16H21BrN2O/c1-9-12(18)8-7-10(16(9,2)3)15-19-13-6-4-5-11(17)14(13)20-15/h4-6,9-10,12H,7-8,18H2,1-3H3
InChIKeyRBMKGOCCAXYGPZ-UHFFFAOYSA-N
XLogP4.46
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-1,3-benzoxazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine?
The IUPAC name of 4-(7-bromo-1,3-benzoxazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine (CID 102629616) is 4-(7-bromo-1,3-benzoxazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine.
What is the SMILES notation for 4-(7-bromo-1,3-benzoxazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine?
The canonical SMILES for 4-(7-bromo-1,3-benzoxazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine is CC1C(N)CCC(c2nc3cccc(Br)c3o2)C1(C)C.
What is the InChIKey of 4-(7-bromo-1,3-benzoxazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine?
The InChIKey is RBMKGOCCAXYGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-9-12(18)8-7-10(16(9,2)3)15-19-13-6-4-5-11(17)14(13)20-15/h4-6,9-10,12H,7-8,18H2,1-3H3.
What are the key properties of 4-(7-bromo-1,3-benzoxazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine?
4-(7-bromo-1,3-benzoxazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine has a molecular weight of 337.26 g/mol, XLogP of 4.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-1,3-benzoxazol-2-yl)-2,3,3-trimethylcyclohexan-1-amine is sourced from PubChem (CID 102629616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).