2-[(5-amino-7-methyl-1,3-benzoxazol-2-yl)methyl]-7-methyl-1,3-benzoxazol-5-amine

C17H16N4O2 — CID 91675154

IUPAC2-[(5-amino-7-methyl-1,3-benzoxazol-2-yl)methyl]-7-methyl-1,3-benzoxazol-5-amine
SMILESCc1cc(N)cc2nc(Cc3nc4cc(N)cc(C)c4o3)oc12
InChIInChI=1S/C17H16N4O2/c1-8-3-10(18)5-12-16(8)22-14(20-12)7-15-21-13-6-11(19)4-9(2)17(13)23-15/h3-6H,7,18-19H2,1-2H3
InChIKeyDGXSIEVBMUMTAS-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.34
Rot. Bonds2

About 2-[(5-amino-7-methyl-1,3-benzoxazol-2-yl)methyl]-7-methyl-1,3-benzoxazol-5-amine

2-[(5-amino-7-methyl-1,3-benzoxazol-2-yl)methyl]-7-methyl-1,3-benzoxazol-5-amine (PubChem CID 91675154) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-[(5-amino-7-methyl-1,3-benzoxazol-2-yl)methyl]-7-methyl-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[(5-amino-7-methyl-1,3-benzoxazol-2-yl)methyl]-7-methyl-1,3-benzoxazol-5-amine
PubChem CID91675154
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name2-[(5-amino-7-methyl-1,3-benzoxazol-2-yl)methyl]-7-methyl-1,3-benzoxazol-5-amine
SMILESCc1cc(N)cc2nc(Cc3nc4cc(N)cc(C)c4o3)oc12
InChIInChI=1S/C17H16N4O2/c1-8-3-10(18)5-12-16(8)22-14(20-12)7-15-21-13-6-11(19)4-9(2)17(13)23-15/h3-6H,7,18-19H2,1-2H3
InChIKeyDGXSIEVBMUMTAS-UHFFFAOYSA-N
XLogP3.34
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(5-amino-7-methyl-1,3-benzoxazol-2-yl)methyl]-7-methyl-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[(5-amino-7-methyl-1,3-benzoxazol-2-yl)methyl]-7-methyl-1,3-benzoxazol-5-amine (CID 91675154) is 2-[(5-amino-7-methyl-1,3-benzoxazol-2-yl)methyl]-7-methyl-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[(5-amino-7-methyl-1,3-benzoxazol-2-yl)methyl]-7-methyl-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[(5-amino-7-methyl-1,3-benzoxazol-2-yl)methyl]-7-methyl-1,3-benzoxazol-5-amine is Cc1cc(N)cc2nc(Cc3nc4cc(N)cc(C)c4o3)oc12.
What is the InChIKey of 2-[(5-amino-7-methyl-1,3-benzoxazol-2-yl)methyl]-7-methyl-1,3-benzoxazol-5-amine?
The InChIKey is DGXSIEVBMUMTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-8-3-10(18)5-12-16(8)22-14(20-12)7-15-21-13-6-11(19)4-9(2)17(13)23-15/h3-6H,7,18-19H2,1-2H3.
What are the key properties of 2-[(5-amino-7-methyl-1,3-benzoxazol-2-yl)methyl]-7-methyl-1,3-benzoxazol-5-amine?
2-[(5-amino-7-methyl-1,3-benzoxazol-2-yl)methyl]-7-methyl-1,3-benzoxazol-5-amine has a molecular weight of 308.34 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-7-methyl-1,3-benzoxazol-2-yl)methyl]-7-methyl-1,3-benzoxazol-5-amine is sourced from PubChem (CID 91675154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).