2-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,4-diamine

C15H22N4O — CID 79892931

IUPAC2-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,4-diamine
SMILESCC(CNc1nc2c(N)cccc2o1)CN1CCCC1
InChIInChI=1S/C15H22N4O/c1-11(10-19-7-2-3-8-19)9-17-15-18-14-12(16)5-4-6-13(14)20-15/h4-6,11H,2-3,7-10,16H2,1H3,(H,17,18)
InChIKeyOFZCTMAHZPPBFA-UHFFFAOYSA-N
MW274.37 g/mol
LogP2.55
Rot. Bonds5

About 2-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,4-diamine

2-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,4-diamine (PubChem CID 79892931) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 2-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,4-diamine
PubChem CID79892931
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name2-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,4-diamine
SMILESCC(CNc1nc2c(N)cccc2o1)CN1CCCC1
InChIInChI=1S/C15H22N4O/c1-11(10-19-7-2-3-8-19)9-17-15-18-14-12(16)5-4-6-13(14)20-15/h4-6,11H,2-3,7-10,16H2,1H3,(H,17,18)
InChIKeyOFZCTMAHZPPBFA-UHFFFAOYSA-N
XLogP2.55
TPSA67.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-methyl-3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,4-diamine (CID 79892931) is 2-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,4-diamine is CC(CNc1nc2c(N)cccc2o1)CN1CCCC1.
What is the InChIKey of 2-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,4-diamine?
The InChIKey is OFZCTMAHZPPBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-11(10-19-7-2-3-8-19)9-17-15-18-14-12(16)5-4-6-13(14)20-15/h4-6,11H,2-3,7-10,16H2,1H3,(H,17,18).
What are the key properties of 2-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,4-diamine?
2-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,4-diamine has a molecular weight of 274.37 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 79892931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).