6-(4-chlorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine

C13H13ClN2O — CID 139771016

IUPAC6-(4-chlorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine
SMILESNc1onc2c1CCC(c1ccc(Cl)cc1)C2
InChIInChI=1S/C13H13ClN2O/c14-10-4-1-8(2-5-10)9-3-6-11-12(7-9)16-17-13(11)15/h1-2,4-5,9H,3,6-7,15H2
InChIKeyCXRGVZWWQXMHKB-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.18
Rot. Bonds1

About 6-(4-chlorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine

6-(4-chlorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine (PubChem CID 139771016) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine
PubChem CID139771016
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name6-(4-chlorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine
SMILESNc1onc2c1CCC(c1ccc(Cl)cc1)C2
InChIInChI=1S/C13H13ClN2O/c14-10-4-1-8(2-5-10)9-3-6-11-12(7-9)16-17-13(11)15/h1-2,4-5,9H,3,6-7,15H2
InChIKeyCXRGVZWWQXMHKB-UHFFFAOYSA-N
XLogP3.18
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine?
The IUPAC name of 6-(4-chlorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine (CID 139771016) is 6-(4-chlorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine.
What is the SMILES notation for 6-(4-chlorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine?
The canonical SMILES for 6-(4-chlorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine is Nc1onc2c1CCC(c1ccc(Cl)cc1)C2.
What is the InChIKey of 6-(4-chlorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine?
The InChIKey is CXRGVZWWQXMHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c14-10-4-1-8(2-5-10)9-3-6-11-12(7-9)16-17-13(11)15/h1-2,4-5,9H,3,6-7,15H2.
What are the key properties of 6-(4-chlorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine?
6-(4-chlorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine has a molecular weight of 248.71 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine is sourced from PubChem (CID 139771016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).