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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Related Compounds

3-[(4-amino-1,3-benzoxazol-2-yl)amino]-2-methylpropan-1-ol
CID 79893465
2-N-(2,3-dimethylbutyl)-1,3-benzoxazole-2,4-diamine
CID 79892513
4-N-(2-methyl-3-pyrrolidin-1-ylpropyl)quinoline-4,8-diamine
CID 83066031
6-N-(2-methyl-3-pyrrolidin-1-ylpropyl)pyridine-2,6-diamine
CID 80647967
2-N-[(1-methylpiperidin-2-yl)methyl]-1,3-benzoxazole-2,4-diamine
CID 79892704
2-N-(2-propan-2-yloxyethyl)-1,3-benzoxazole-2,4-diamine
CID 104758666
2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine
CID 79892559
2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine
CID 79890335
2-piperidin-1-yl-1,3-benzoxazol-4-amine
CID 79890379
6-methoxy-2-N-(2-methyl-3-pyrrolidin-1-ylpropyl)pyridine-2,5-diamine
CID 62991684
1-[(4-amino-1,3-benzoxazol-2-yl)amino]-2,4-dimethylpentan-2-ol
CID 79893328
4-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzene-1,4-diamine
CID 62990067

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).