2-N-(3-methylcyclopentyl)-1,3-benzoxazole-2,4-diamine

C13H17N3O — CID 114543175

IUPAC2-N-(3-methylcyclopentyl)-1,3-benzoxazole-2,4-diamine
SMILESCC1CCC(Nc2nc3c(N)cccc3o2)C1
InChIInChI=1S/C13H17N3O/c1-8-5-6-9(7-8)15-13-16-12-10(14)3-2-4-11(12)17-13/h2-4,8-9H,5-7,14H2,1H3,(H,15,16)
InChIKeyDOKASNWDQLBTOQ-UHFFFAOYSA-N
MW231.30 g/mol
LogP3.01
Rot. Bonds2

About 2-N-(3-methylcyclopentyl)-1,3-benzoxazole-2,4-diamine

2-N-(3-methylcyclopentyl)-1,3-benzoxazole-2,4-diamine (PubChem CID 114543175) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-N-(3-methylcyclopentyl)-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-methylcyclopentyl)-1,3-benzoxazole-2,4-diamine
PubChem CID114543175
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-N-(3-methylcyclopentyl)-1,3-benzoxazole-2,4-diamine
SMILESCC1CCC(Nc2nc3c(N)cccc3o2)C1
InChIInChI=1S/C13H17N3O/c1-8-5-6-9(7-8)15-13-16-12-10(14)3-2-4-11(12)17-13/h2-4,8-9H,5-7,14H2,1H3,(H,15,16)
InChIKeyDOKASNWDQLBTOQ-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
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-(3-methylcyclopentyl)-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-(3-methylcyclopentyl)-1,3-benzoxazole-2,4-diamine (CID 114543175) is 2-N-(3-methylcyclopentyl)-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-(3-methylcyclopentyl)-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-(3-methylcyclopentyl)-1,3-benzoxazole-2,4-diamine is CC1CCC(Nc2nc3c(N)cccc3o2)C1.
What is the InChIKey of 2-N-(3-methylcyclopentyl)-1,3-benzoxazole-2,4-diamine?
The InChIKey is DOKASNWDQLBTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-8-5-6-9(7-8)15-13-16-12-10(14)3-2-4-11(12)17-13/h2-4,8-9H,5-7,14H2,1H3,(H,15,16).
What are the key properties of 2-N-(3-methylcyclopentyl)-1,3-benzoxazole-2,4-diamine?
2-N-(3-methylcyclopentyl)-1,3-benzoxazole-2,4-diamine has a molecular weight of 231.30 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methylcyclopentyl)-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 114543175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).