2-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-2,4-diamine

C13H12N4O — CID 79890467

IUPAC2-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-2,4-diamine
SMILESNc1cccc2oc(NCc3cccnc3)nc12
InChIInChI=1S/C13H12N4O/c14-10-4-1-5-11-12(10)17-13(18-11)16-8-9-3-2-6-15-7-9/h1-7H,8,14H2,(H,16,17)
InChIKeySBZXREMKLAGOOZ-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.42
Rot. Bonds3

About 2-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-2,4-diamine

2-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-2,4-diamine (PubChem CID 79890467) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 2-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-2,4-diamine
PubChem CID79890467
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name2-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-2,4-diamine
SMILESNc1cccc2oc(NCc3cccnc3)nc12
InChIInChI=1S/C13H12N4O/c14-10-4-1-5-11-12(10)17-13(18-11)16-8-9-3-2-6-15-7-9/h1-7H,8,14H2,(H,16,17)
InChIKeySBZXREMKLAGOOZ-UHFFFAOYSA-N
XLogP2.42
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.42
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-methyl-2-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-2,4-diamine
CID 79890484
2-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazole-2,4-diamine
CID 79893532
2-N-(pyridin-3-ylmethyl)benzene-1,2-diamine
CID 22184587
2-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzoxazole-2,4-diamine
CID 79893222
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-(pyridin-3-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690619
5-methyl-N-(pyridin-3-ylmethyl)-1,3,4-oxadiazol-2-amine
CID 91367396
2-N-(2-thiophen-3-ylethyl)-1,3-benzoxazole-2,4-diamine
CID 79892898
2-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzoxazole-2,4-diamine
CID 106289807
2-[(4-amino-1,3-benzoxazol-2-yl)amino]ethyl carbamate
CID 83202383
3-[(4-amino-1,3-benzoxazol-2-yl)amino]-2-methylpropan-1-ol
CID 79893465

Frequently Asked Questions

What is the IUPAC name of 2-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-2,4-diamine (CID 79890467) is 2-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-2,4-diamine is Nc1cccc2oc(NCc3cccnc3)nc12.
What is the InChIKey of 2-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-2,4-diamine?
The InChIKey is SBZXREMKLAGOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c14-10-4-1-5-11-12(10)17-13(18-11)16-8-9-3-2-6-15-7-9/h1-7H,8,14H2,(H,16,17).
What are the key properties of 2-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-2,4-diamine?
2-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-2,4-diamine has a molecular weight of 240.27 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 79890467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).