2-N-(3-methoxy-2-methylpropyl)-1,3-benzoxazole-2,5-diamine

C12H17N3O2 — CID 79890051

IUPAC2-N-(3-methoxy-2-methylpropyl)-1,3-benzoxazole-2,5-diamine
SMILESCOCC(C)CNc1nc2cc(N)ccc2o1
InChIInChI=1S/C12H17N3O2/c1-8(7-16-2)6-14-12-15-10-5-9(13)3-4-11(10)17-12/h3-5,8H,6-7,13H2,1-2H3,(H,14,15)
InChIKeyCETRGLHFYXZGMI-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.10
Rot. Bonds5

About 2-N-(3-methoxy-2-methylpropyl)-1,3-benzoxazole-2,5-diamine

2-N-(3-methoxy-2-methylpropyl)-1,3-benzoxazole-2,5-diamine (PubChem CID 79890051) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-N-(3-methoxy-2-methylpropyl)-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(3-methoxy-2-methylpropyl)-1,3-benzoxazole-2,5-diamine
PubChem CID79890051
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-N-(3-methoxy-2-methylpropyl)-1,3-benzoxazole-2,5-diamine
SMILESCOCC(C)CNc1nc2cc(N)ccc2o1
InChIInChI=1S/C12H17N3O2/c1-8(7-16-2)6-14-12-15-10-5-9(13)3-4-11(10)17-12/h3-5,8H,6-7,13H2,1-2H3,(H,14,15)
InChIKeyCETRGLHFYXZGMI-UHFFFAOYSA-N
XLogP2.10
TPSA73.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-N-(3-methoxy-2-methylpropyl)-1,3-benzoxazole-2,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-(2,2-dicyclopropylethyl)-1,3-benzoxazole-2,5-diamine
CID 79890367
N-(3-methoxy-2-methylpropyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881717
2-N-[4-[methyl(propan-2-yl)amino]butyl]-1,3-benzoxazole-2,5-diamine
CID 79890125
2-N-[(1-methylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,5-diamine
CID 79890123
2-[[1-methoxypropan-2-yl(methyl)amino]methyl]-1,3-benzoxazol-5-amine
CID 79964731
2-[3-[(5-amino-1,3-benzoxazol-2-yl)amino]propoxy]ethanol
CID 106308929
N-[2-[(5-amino-1,3-benzoxazol-2-yl)amino]ethyl]methanesulfonamide
CID 79885842
2-N-[(3-methylcyclopentyl)methyl]-1,3-benzoxazole-2,5-diamine
CID 107411287
2-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1,3-benzoxazole-2,5-diamine
CID 79885011
2-N-[(3,4-difluorophenyl)methyl]-1,3-benzoxazole-2,5-diamine
CID 79890874
2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,5-diamine
CID 79885847
N'-(1,3-benzoxazol-2-yl)-2-methylpropane-1,3-diamine
CID 65035675

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methoxy-2-methylpropyl)-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-(3-methoxy-2-methylpropyl)-1,3-benzoxazole-2,5-diamine (CID 79890051) is 2-N-(3-methoxy-2-methylpropyl)-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-(3-methoxy-2-methylpropyl)-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-(3-methoxy-2-methylpropyl)-1,3-benzoxazole-2,5-diamine is COCC(C)CNc1nc2cc(N)ccc2o1.
What is the InChIKey of 2-N-(3-methoxy-2-methylpropyl)-1,3-benzoxazole-2,5-diamine?
The InChIKey is CETRGLHFYXZGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8(7-16-2)6-14-12-15-10-5-9(13)3-4-11(10)17-12/h3-5,8H,6-7,13H2,1-2H3,(H,14,15).
What are the key properties of 2-N-(3-methoxy-2-methylpropyl)-1,3-benzoxazole-2,5-diamine?
2-N-(3-methoxy-2-methylpropyl)-1,3-benzoxazole-2,5-diamine has a molecular weight of 235.29 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methoxy-2-methylpropyl)-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 79890051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).