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

C14H14N4O — CID 79890484

IUPAC2-N-methyl-2-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-2,4-diamine
SMILESCN(Cc1cccnc1)c1nc2c(N)cccc2o1
InChIInChI=1S/C14H14N4O/c1-18(9-10-4-3-7-16-8-10)14-17-13-11(15)5-2-6-12(13)19-14/h2-8H,9,15H2,1H3
InChIKeyWZQMIPWOXTVHBH-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.44
Rot. Bonds3

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

2-N-methyl-2-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-2,4-diamine (PubChem CID 79890484) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-N-methyl-2-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-2,4-diamine
PubChem CID79890484
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC Name2-N-methyl-2-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-2,4-diamine
SMILESCN(Cc1cccnc1)c1nc2c(N)cccc2o1
InChIInChI=1S/C14H14N4O/c1-18(9-10-4-3-7-16-8-10)14-17-13-11(15)5-2-6-12(13)19-14/h2-8H,9,15H2,1H3
InChIKeyWZQMIPWOXTVHBH-UHFFFAOYSA-N
XLogP2.44
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-2-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-methyl-2-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-2,4-diamine (CID 79890484) is 2-N-methyl-2-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-methyl-2-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-methyl-2-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-2,4-diamine is CN(Cc1cccnc1)c1nc2c(N)cccc2o1.
What is the InChIKey of 2-N-methyl-2-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-2,4-diamine?
The InChIKey is WZQMIPWOXTVHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O/c1-18(9-10-4-3-7-16-8-10)14-17-13-11(15)5-2-6-12(13)19-14/h2-8H,9,15H2,1H3.
What are the key properties of 2-N-methyl-2-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-2,4-diamine?
2-N-methyl-2-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-2,4-diamine has a molecular weight of 254.29 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 79890484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).