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

C14H20N4O — CID 79892559

IUPAC2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine
SMILESCN1CCCC(CNc2nc3c(N)cccc3o2)C1
InChIInChI=1S/C14H20N4O/c1-18-7-3-4-10(9-18)8-16-14-17-13-11(15)5-2-6-12(13)19-14/h2,5-6,10H,3-4,7-9,15H2,1H3,(H,16,17)
InChIKeyJSJGEWSUVHRYKT-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.16
Rot. Bonds3

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

2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine (PubChem CID 79892559) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine
PubChem CID79892559
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine
SMILESCN1CCCC(CNc2nc3c(N)cccc3o2)C1
InChIInChI=1S/C14H20N4O/c1-18-7-3-4-10(9-18)8-16-14-17-13-11(15)5-2-6-12(13)19-14/h2,5-6,10H,3-4,7-9,15H2,1H3,(H,16,17)
InChIKeyJSJGEWSUVHRYKT-UHFFFAOYSA-N
XLogP2.16
TPSA67.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.16
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-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine
CID 79890335
2-N-[(1-methylpiperidin-2-yl)methyl]-1,3-benzoxazole-2,4-diamine
CID 79892704
2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,6-diamine
CID 79892483
N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79884183
2-N-(4-methylpiperazin-1-yl)-1,3-benzoxazole-2,4-diamine
CID 83004120
6-methyl-2-N-[(1-methylpiperidin-3-yl)methyl]pyridine-2,3-diamine
CID 81132211
6-methoxy-2-N-[(1-methylpiperidin-3-yl)methyl]pyridine-2,3-diamine
CID 113286507
2-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-1,3-benzoxazole-2,4-diamine
CID 79892931
2-N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-2,4-diamine
CID 79893012
2-N-(4-ethylcyclohexyl)-1,3-benzoxazole-2,4-diamine
CID 79892829
5-methyl-2-N-[(1-methylpiperidin-3-yl)methyl]pyridine-2,3-diamine
CID 66279532
2-[(4-amino-1,3-benzoxazol-2-yl)amino]ethanol
CID 79890543

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine (CID 79892559) is 2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine is CN1CCCC(CNc2nc3c(N)cccc3o2)C1.
What is the InChIKey of 2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine?
The InChIKey is JSJGEWSUVHRYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-18-7-3-4-10(9-18)8-16-14-17-13-11(15)5-2-6-12(13)19-14/h2,5-6,10H,3-4,7-9,15H2,1H3,(H,16,17).
What are the key properties of 2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine?
2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine has a molecular weight of 260.34 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 79892559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).