5-chloro-2-(2,2-dimethylpropyl)-1,3-benzoxazol-6-amine

C12H15ClN2O — CID 115539596

IUPAC5-chloro-2-(2,2-dimethylpropyl)-1,3-benzoxazol-6-amine
SMILESCC(C)(C)Cc1nc2cc(Cl)c(N)cc2o1
InChIInChI=1S/C12H15ClN2O/c1-12(2,3)6-11-15-9-4-7(13)8(14)5-10(9)16-11/h4-5H,6,14H2,1-3H3
InChIKeyNDZJHHGLVDNBNE-UHFFFAOYSA-N
MW238.72 g/mol
LogP3.65
Rot. Bonds1

About 5-chloro-2-(2,2-dimethylpropyl)-1,3-benzoxazol-6-amine

5-chloro-2-(2,2-dimethylpropyl)-1,3-benzoxazol-6-amine (PubChem CID 115539596) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 5-chloro-2-(2,2-dimethylpropyl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name5-chloro-2-(2,2-dimethylpropyl)-1,3-benzoxazol-6-amine
PubChem CID115539596
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name5-chloro-2-(2,2-dimethylpropyl)-1,3-benzoxazol-6-amine
SMILESCC(C)(C)Cc1nc2cc(Cl)c(N)cc2o1
InChIInChI=1S/C12H15ClN2O/c1-12(2,3)6-11-15-9-4-7(13)8(14)5-10(9)16-11/h4-5H,6,14H2,1-3H3
InChIKeyNDZJHHGLVDNBNE-UHFFFAOYSA-N
XLogP3.65
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-chloro-2-(2,2-dimethylpropyl)-1,3-benzoxazol-6-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

6-chloro-2-(2,2-dimethylpropyl)-5-fluoro-1,3-benzoxazole
CID 82231943
(6-amino-5-chloro-1,3-benzoxazol-2-yl)methanol
CID 91636106
6-chloro-2-(2,2-dimethylpropyl)-5-methyl-1,3-benzoxazole
CID 82231776
2-(2,2-dimethylpropyl)-5,6-difluoro-1,3-benzoxazole
CID 82231164
5-chloro-2-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazol-6-amine
CID 115539598
5-chloro-2-[2-(4-methylphenyl)ethyl]-1,3-benzoxazol-6-amine
CID 115539870
5-chloro-2-[(3-chlorophenyl)methyl]-1,3-benzoxazol-6-amine
CID 115539645
5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine
CID 115539881
5-chloro-2-propan-2-yl-1,3-benzoxazol-6-amine
CID 115539699
5-chloro-2-(2-methylsulfonylpropan-2-yl)-1,3-benzoxazol-6-amine
CID 113331617
2-ethyl-5-fluoro-1,3-benzoxazol-6-amine
CID 70639293
2-(2,2-dimethylpropyl)-5-fluoro-1,3-benzoxazol-7-amine
CID 82231108

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2,2-dimethylpropyl)-1,3-benzoxazol-6-amine?
The IUPAC name of 5-chloro-2-(2,2-dimethylpropyl)-1,3-benzoxazol-6-amine (CID 115539596) is 5-chloro-2-(2,2-dimethylpropyl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 5-chloro-2-(2,2-dimethylpropyl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 5-chloro-2-(2,2-dimethylpropyl)-1,3-benzoxazol-6-amine is CC(C)(C)Cc1nc2cc(Cl)c(N)cc2o1.
What is the InChIKey of 5-chloro-2-(2,2-dimethylpropyl)-1,3-benzoxazol-6-amine?
The InChIKey is NDZJHHGLVDNBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-12(2,3)6-11-15-9-4-7(13)8(14)5-10(9)16-11/h4-5H,6,14H2,1-3H3.
What are the key properties of 5-chloro-2-(2,2-dimethylpropyl)-1,3-benzoxazol-6-amine?
5-chloro-2-(2,2-dimethylpropyl)-1,3-benzoxazol-6-amine has a molecular weight of 238.72 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2,2-dimethylpropyl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 115539596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).