2-N-(1-methylcyclopentyl)-1,3-benzoxazole-2,5-diamine

C13H17N3O — CID 79890493

IUPAC2-N-(1-methylcyclopentyl)-1,3-benzoxazole-2,5-diamine
SMILESCC1(Nc2nc3cc(N)ccc3o2)CCCC1
InChIInChI=1S/C13H17N3O/c1-13(6-2-3-7-13)16-12-15-10-8-9(14)4-5-11(10)17-12/h4-5,8H,2-3,6-7,14H2,1H3,(H,15,16)
InChIKeyXPVQJTSQLXJZLL-UHFFFAOYSA-N
MW231.30 g/mol
LogP3.15
Rot. Bonds2

About 2-N-(1-methylcyclopentyl)-1,3-benzoxazole-2,5-diamine

2-N-(1-methylcyclopentyl)-1,3-benzoxazole-2,5-diamine (PubChem CID 79890493) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-N-(1-methylcyclopentyl)-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(1-methylcyclopentyl)-1,3-benzoxazole-2,5-diamine
PubChem CID79890493
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-N-(1-methylcyclopentyl)-1,3-benzoxazole-2,5-diamine
SMILESCC1(Nc2nc3cc(N)ccc3o2)CCCC1
InChIInChI=1S/C13H17N3O/c1-13(6-2-3-7-13)16-12-15-10-8-9(14)4-5-11(10)17-12/h4-5,8H,2-3,6-7,14H2,1H3,(H,15,16)
InChIKeyXPVQJTSQLXJZLL-UHFFFAOYSA-N
XLogP3.15
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 53.15
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-methylcyclopentyl)-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-(1-methylcyclopentyl)-1,3-benzoxazole-2,5-diamine (CID 79890493) is 2-N-(1-methylcyclopentyl)-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-(1-methylcyclopentyl)-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-(1-methylcyclopentyl)-1,3-benzoxazole-2,5-diamine is CC1(Nc2nc3cc(N)ccc3o2)CCCC1.
What is the InChIKey of 2-N-(1-methylcyclopentyl)-1,3-benzoxazole-2,5-diamine?
The InChIKey is XPVQJTSQLXJZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-13(6-2-3-7-13)16-12-15-10-8-9(14)4-5-11(10)17-12/h4-5,8H,2-3,6-7,14H2,1H3,(H,15,16).
What are the key properties of 2-N-(1-methylcyclopentyl)-1,3-benzoxazole-2,5-diamine?
2-N-(1-methylcyclopentyl)-1,3-benzoxazole-2,5-diamine has a molecular weight of 231.30 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-methylcyclopentyl)-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 79890493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).