N-(2,5-dimethylpyrrol-1-yl)-1,3-benzoxazol-2-amine

C13H13N3O — CID 79106270

IUPACN-(2,5-dimethylpyrrol-1-yl)-1,3-benzoxazol-2-amine
SMILESCc1ccc(C)n1Nc1nc2ccccc2o1
InChIInChI=1S/C13H13N3O/c1-9-7-8-10(2)16(9)15-13-14-11-5-3-4-6-12(11)17-13/h3-8H,1-2H3,(H,14,15)
InChIKeyJLSGBJLZNAYFTI-UHFFFAOYSA-N
MW227.27 g/mol
LogP3.12
Rot. Bonds2

About N-(2,5-dimethylpyrrol-1-yl)-1,3-benzoxazol-2-amine

N-(2,5-dimethylpyrrol-1-yl)-1,3-benzoxazol-2-amine (PubChem CID 79106270) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is N-(2,5-dimethylpyrrol-1-yl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(2,5-dimethylpyrrol-1-yl)-1,3-benzoxazol-2-amine
PubChem CID79106270
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC NameN-(2,5-dimethylpyrrol-1-yl)-1,3-benzoxazol-2-amine
SMILESCc1ccc(C)n1Nc1nc2ccccc2o1
InChIInChI=1S/C13H13N3O/c1-9-7-8-10(2)16(9)15-13-14-11-5-3-4-6-12(11)17-13/h3-8H,1-2H3,(H,14,15)
InChIKeyJLSGBJLZNAYFTI-UHFFFAOYSA-N
XLogP3.12
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(2,5-dimethylpyrrol-1-yl)-1,3-benzoxazol-2-amine 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

N-propyl-1,3-benzoxazol-2-amine
CID 584386
N-benzhydryl-1,3-benzoxazol-2-amine
CID 24632077
2-(1,3-benzoxazol-2-ylamino)-2-methylpropan-1-ol
CID 60969632
N-[(Z)-[(3E)-3-(1,3-benzoxazol-2-ylhydrazinylidene)butan-2-ylidene]amino]-1,3-benzoxazol-2-amine
CID 171038353
2-methyl-1,3-benzoxazole;hydroiodide
CID 173239449
N-(1-phenylethyl)-1,3-benzoxazol-2-amine
CID 47146208
1-(1,3-benzoxazol-2-ylamino)-2-methylpropan-2-ol
CID 63118851
N-(2-chloropropyl)-1,3-benzoxazol-2-amine
CID 65027470
N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1,3-benzoxazol-2-amine
CID 6115065
N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1,3-benzoxazol-2-amine
CID 133422903
N-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-1,3-benzoxazol-2-amine
CID 95278887
N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzoxazol-2-amine
CID 102913887

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylpyrrol-1-yl)-1,3-benzoxazol-2-amine?
The IUPAC name of N-(2,5-dimethylpyrrol-1-yl)-1,3-benzoxazol-2-amine (CID 79106270) is N-(2,5-dimethylpyrrol-1-yl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(2,5-dimethylpyrrol-1-yl)-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(2,5-dimethylpyrrol-1-yl)-1,3-benzoxazol-2-amine is Cc1ccc(C)n1Nc1nc2ccccc2o1.
What is the InChIKey of N-(2,5-dimethylpyrrol-1-yl)-1,3-benzoxazol-2-amine?
The InChIKey is JLSGBJLZNAYFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-9-7-8-10(2)16(9)15-13-14-11-5-3-4-6-12(11)17-13/h3-8H,1-2H3,(H,14,15).
What are the key properties of N-(2,5-dimethylpyrrol-1-yl)-1,3-benzoxazol-2-amine?
N-(2,5-dimethylpyrrol-1-yl)-1,3-benzoxazol-2-amine has a molecular weight of 227.27 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylpyrrol-1-yl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79106270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).