2-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzoxazole-2,5-diamine

C17H17N3O — CID 79881384

IUPAC2-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzoxazole-2,5-diamine
SMILESNc1ccc2oc(NC3CCCc4ccccc43)nc2c1
InChIInChI=1S/C17H17N3O/c18-12-8-9-16-15(10-12)20-17(21-16)19-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8-10,14H,3,5,7,18H2,(H,19,20)
InChIKeyJUJGDLXKVIITMW-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.90
Rot. Bonds2

About 2-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzoxazole-2,5-diamine

2-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzoxazole-2,5-diamine (PubChem CID 79881384) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzoxazole-2,5-diamine
PubChem CID79881384
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name2-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzoxazole-2,5-diamine
SMILESNc1ccc2oc(NC3CCCc4ccccc43)nc2c1
InChIInChI=1S/C17H17N3O/c18-12-8-9-16-15(10-12)20-17(21-16)19-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8-10,14H,3,5,7,18H2,(H,19,20)
InChIKeyJUJGDLXKVIITMW-UHFFFAOYSA-N
XLogP3.90
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzoxazole-2,5-diamine (CID 79881384) is 2-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzoxazole-2,5-diamine is Nc1ccc2oc(NC3CCCc4ccccc43)nc2c1.
What is the InChIKey of 2-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzoxazole-2,5-diamine?
The InChIKey is JUJGDLXKVIITMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c18-12-8-9-16-15(10-12)20-17(21-16)19-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8-10,14H,3,5,7,18H2,(H,19,20).
What are the key properties of 2-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzoxazole-2,5-diamine?
2-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzoxazole-2,5-diamine has a molecular weight of 279.34 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 79881384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).