2-(azepan-1-yl)-1,3-benzoxazol-6-amine

C13H17N3O — CID 79891137

IUPAC2-(azepan-1-yl)-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(N3CCCCCC3)oc2c1
InChIInChI=1S/C13H17N3O/c14-10-5-6-11-12(9-10)17-13(15-11)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,14H2
InChIKeyOJLFRPUMTRAXLL-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.79
Rot. Bonds1

About 2-(azepan-1-yl)-1,3-benzoxazol-6-amine

2-(azepan-1-yl)-1,3-benzoxazol-6-amine (PubChem CID 79891137) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-1,3-benzoxazol-6-amine
PubChem CID79891137
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-(azepan-1-yl)-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(N3CCCCCC3)oc2c1
InChIInChI=1S/C13H17N3O/c14-10-5-6-11-12(9-10)17-13(15-11)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,14H2
InChIKeyOJLFRPUMTRAXLL-UHFFFAOYSA-N
XLogP2.79
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(3-azaspiro[5.5]undecan-3-yl)-1,3-benzoxazol-6-amine
CID 79882584
2-(azocan-1-yl)-1,3-benzoxazol-5-amine
CID 79884635
[1-(6-amino-1,3-benzoxazol-2-yl)piperidin-4-yl]methanol
CID 79890926
2-[4-(2-methylpropyl)piperazin-1-yl]-1,3-benzoxazol-6-amine
CID 79893228
2-(3-methylpyrrolidin-1-yl)-1,3-benzoxazol-6-amine
CID 79893410
2-(3,4-dihydro-2H-quinolin-1-yl)-1,3-benzoxazol-6-amine
CID 79881637
2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-benzoxazol-6-amine
CID 79893232
6-piperidin-1-yl-1,3-benzoxazol-2-amine
CID 11053104
2-piperidin-1-yl-[1,3]oxazolo[4,5-b]pyridin-6-amine
CID 154467408
2-(4-methyl-2,3-dihydroquinoxalin-1-yl)-1,3-benzoxazol-6-amine
CID 79882824
2-(4,4-dimethylpiperidin-1-yl)-1,3-benzoxazol-5-amine
CID 79890886
2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(azepan-1-yl)-1,3-benzoxazol-6-amine (CID 79891137) is 2-(azepan-1-yl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(azepan-1-yl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(azepan-1-yl)-1,3-benzoxazol-6-amine is Nc1ccc2nc(N3CCCCCC3)oc2c1.
What is the InChIKey of 2-(azepan-1-yl)-1,3-benzoxazol-6-amine?
The InChIKey is OJLFRPUMTRAXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c14-10-5-6-11-12(9-10)17-13(15-11)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,14H2.
What are the key properties of 2-(azepan-1-yl)-1,3-benzoxazol-6-amine?
2-(azepan-1-yl)-1,3-benzoxazol-6-amine has a molecular weight of 231.30 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 79891137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).