2-N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-2,4-diamine

C15H19N3O — CID 79893012

IUPAC2-N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-2,4-diamine
SMILESNc1cccc2oc(NCC3CC4CCC3C4)nc12
InChIInChI=1S/C15H19N3O/c16-12-2-1-3-13-14(12)18-15(19-13)17-8-11-7-9-4-5-10(11)6-9/h1-3,9-11H,4-8,16H2,(H,17,18)
InChIKeyZLJBTEXGTMCVGA-UHFFFAOYSA-N
MW257.34 g/mol
LogP3.26
Rot. Bonds3

About 2-N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-2,4-diamine

2-N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-2,4-diamine (PubChem CID 79893012) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-2,4-diamine
PubChem CID79893012
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name2-N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-2,4-diamine
SMILESNc1cccc2oc(NCC3CC4CCC3C4)nc12
InChIInChI=1S/C15H19N3O/c16-12-2-1-3-13-14(12)18-15(19-13)17-8-11-7-9-4-5-10(11)6-9/h1-3,9-11H,4-8,16H2,(H,17,18)
InChIKeyZLJBTEXGTMCVGA-UHFFFAOYSA-N
XLogP3.26
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-(2-bicyclo[2.2.1]heptanylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 63689593
2-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazole-2,4-diamine
CID 79892955
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-2,4-diamine
CID 79892559
2-[(4-amino-1,3-benzoxazol-2-yl)amino]ethanol
CID 79890543
4-N-(2-bicyclo[2.2.1]heptanylmethyl)-6-hydrazinylpyrimidine-2,4-diamine
CID 80910192
2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1,3-benzoxazole-2,4-diamine
CID 114183136
2-N-(2,3-dimethylbutyl)-1,3-benzoxazole-2,4-diamine
CID 79892513
3-[(4-amino-1,3-benzoxazol-2-yl)amino]propanamide
CID 79890103
2-N-(3-methylcyclopentyl)-1,3-benzoxazole-2,4-diamine
CID 114543175
4-[(4-amino-1,3-benzoxazol-2-yl)amino]cyclohexan-1-ol
CID 79890612

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-2,4-diamine (CID 79893012) is 2-N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-2,4-diamine is Nc1cccc2oc(NCC3CC4CCC3C4)nc12.
What is the InChIKey of 2-N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-2,4-diamine?
The InChIKey is ZLJBTEXGTMCVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c16-12-2-1-3-13-14(12)18-15(19-13)17-8-11-7-9-4-5-10(11)6-9/h1-3,9-11H,4-8,16H2,(H,17,18).
What are the key properties of 2-N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-2,4-diamine?
2-N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-2,4-diamine has a molecular weight of 257.34 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-bicyclo[2.2.1]heptanylmethyl)-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 79893012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).