2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-2,6-diamine

C13H15N5O — CID 79893044

IUPAC2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-2,6-diamine
SMILESCN(Cc1cnn(C)c1)c1nc2ccc(N)cc2o1
InChIInChI=1S/C13H15N5O/c1-17(7-9-6-15-18(2)8-9)13-16-11-4-3-10(14)5-12(11)19-13/h3-6,8H,7,14H2,1-2H3
InChIKeyMNCAKIIYBLQJCA-UHFFFAOYSA-N
MW257.30 g/mol
LogP1.78
Rot. Bonds3

About 2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-2,6-diamine

2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-2,6-diamine (PubChem CID 79893044) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is 2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-2,6-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-2,6-diamine
PubChem CID79893044
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC Name2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-2,6-diamine
SMILESCN(Cc1cnn(C)c1)c1nc2ccc(N)cc2o1
InChIInChI=1S/C13H15N5O/c1-17(7-9-6-15-18(2)8-9)13-16-11-4-3-10(14)5-12(11)19-13/h3-6,8H,7,14H2,1-2H3
InChIKeyMNCAKIIYBLQJCA-UHFFFAOYSA-N
XLogP1.78
TPSA73.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-N-methyl-2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine
CID 79890561
1-[(6-amino-1,3-benzoxazol-2-yl)-methylamino]propan-2-ol
CID 79892783
2-[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethyl]-3H-benzimidazol-5-amine
CID 61438668
2-N-(cyclobutylmethyl)-2-N-methyl-1,3-benzoxazole-2,6-diamine
CID 79893302
2-N-methyl-2-N-(2-methylsulfonylethyl)-1,3-benzoxazole-2,6-diamine
CID 79892602
2-N-methyl-2-N-(3-phenylpropyl)-1,3-benzoxazole-2,6-diamine
CID 79882308
2-N-methyl-2-N-(oxolan-2-ylmethyl)-1,3-benzoxazole-2,6-diamine
CID 79893343
6-N-methyl-6-N-[(1-methylpyrazol-4-yl)methyl]pyridine-2,3,6-triamine
CID 79827181
2-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 62127876
(1-methylpyrazol-4-yl)methyl 5-amino-1-benzofuran-2-carboxylate
CID 62127700
3-bromo-2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]pyridine-2,5-diamine
CID 79532541
2-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-2,5-diamine
CID 80681465

Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-2,6-diamine?
The IUPAC name of 2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-2,6-diamine (CID 79893044) is 2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-2,6-diamine.
What is the SMILES notation for 2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-2,6-diamine?
The canonical SMILES for 2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-2,6-diamine is CN(Cc1cnn(C)c1)c1nc2ccc(N)cc2o1.
What is the InChIKey of 2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-2,6-diamine?
The InChIKey is MNCAKIIYBLQJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O/c1-17(7-9-6-15-18(2)8-9)13-16-11-4-3-10(14)5-12(11)19-13/h3-6,8H,7,14H2,1-2H3.
What are the key properties of 2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-2,6-diamine?
2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-2,6-diamine has a molecular weight of 257.30 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-2,6-diamine is sourced from PubChem (CID 79893044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).