2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine

C13H18N4O — CID 79890335

IUPAC2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine
SMILESCN1CCC(CNc2nc3c(N)cccc3o2)C1
InChIInChI=1S/C13H18N4O/c1-17-6-5-9(8-17)7-15-13-16-12-10(14)3-2-4-11(12)18-13/h2-4,9H,5-8,14H2,1H3,(H,15,16)
InChIKeyXDTMYWMZLCBHSD-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.77
Rot. Bonds3

About 2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine

2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine (PubChem CID 79890335) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine
PubChem CID79890335
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine
SMILESCN1CCC(CNc2nc3c(N)cccc3o2)C1
InChIInChI=1S/C13H18N4O/c1-17-6-5-9(8-17)7-15-13-16-12-10(14)3-2-4-11(12)18-13/h2-4,9H,5-8,14H2,1H3,(H,15,16)
InChIKeyXDTMYWMZLCBHSD-UHFFFAOYSA-N
XLogP1.77
TPSA67.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.77
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

2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine
CID 79892559
N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79884183
2-N-[(1-methylpiperidin-2-yl)methyl]-1,3-benzoxazole-2,4-diamine
CID 79892704
2-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazole-2,4-diamine
CID 79892955
2-N-(4-methylpiperazin-1-yl)-1,3-benzoxazole-2,4-diamine
CID 83004120
2-N-[(1-methylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,6-diamine
CID 79893362
2-N-[(1-methylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,5-diamine
CID 79890123
2-N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-2,4-diamine
CID 79893012
2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-1,3-benzoxazol-4-amine
CID 79996226
2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,6-diamine
CID 79892483
2-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,4-diamine
CID 79892931
2-[(4-amino-1,3-benzoxazol-2-yl)amino]ethanol
CID 79890543

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine (CID 79890335) is 2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine is CN1CCC(CNc2nc3c(N)cccc3o2)C1.
What is the InChIKey of 2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine?
The InChIKey is XDTMYWMZLCBHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-17-6-5-9(8-17)7-15-13-16-12-10(14)3-2-4-11(12)18-13/h2-4,9H,5-8,14H2,1H3,(H,15,16).
What are the key properties of 2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine?
2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine has a molecular weight of 246.31 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 79890335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).