3-(6-amino-5,5-dimethylhexyl)-1,3-benzoxazol-2-one

C15H22N2O2 — CID 106708351

IUPAC3-(6-amino-5,5-dimethylhexyl)-1,3-benzoxazol-2-one
SMILESCC(C)(CN)CCCCn1c(=O)oc2ccccc21
InChIInChI=1S/C15H22N2O2/c1-15(2,11-16)9-5-6-10-17-12-7-3-4-8-13(12)19-14(17)18/h3-4,7-8H,5-6,9-11,16H2,1-2H3
InChIKeyGGROXNSOXSOJLQ-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.75
Rot. Bonds6

About 3-(6-amino-5,5-dimethylhexyl)-1,3-benzoxazol-2-one

3-(6-amino-5,5-dimethylhexyl)-1,3-benzoxazol-2-one (PubChem CID 106708351) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-(6-amino-5,5-dimethylhexyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-(6-amino-5,5-dimethylhexyl)-1,3-benzoxazol-2-one
PubChem CID106708351
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3-(6-amino-5,5-dimethylhexyl)-1,3-benzoxazol-2-one
SMILESCC(C)(CN)CCCCn1c(=O)oc2ccccc21
InChIInChI=1S/C15H22N2O2/c1-15(2,11-16)9-5-6-10-17-12-7-3-4-8-13(12)19-14(17)18/h3-4,7-8H,5-6,9-11,16H2,1-2H3
InChIKeyGGROXNSOXSOJLQ-UHFFFAOYSA-N
XLogP2.75
TPSA61.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromopentyl)-1,3-benzoxazol-2-one
CID 24806895
2,2-dimethyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanethioamide
CID 65248701
3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801664
2-(2-oxo-1,3-benzoxazol-3-yl)ethyl acetate
CID 142790595
3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
CID 58511876
N-tert-butyl-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 51197823
[(2R)-1-amino-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 41240288
N-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)-N-[(1R)-1-phenylethyl]butanamide
CID 32906627
3-[2-(butylamino)ethyl]-1,3-benzoxazol-2-one
CID 60765754
3-[3-(2-methoxyethylamino)propyl]-1,3-benzoxazol-2-one
CID 62564028
N-(2-aminoethyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 82344583
N-(3,3-dimethyl-1-phenylbutyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 55689930

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-5,5-dimethylhexyl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-(6-amino-5,5-dimethylhexyl)-1,3-benzoxazol-2-one (CID 106708351) is 3-(6-amino-5,5-dimethylhexyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-(6-amino-5,5-dimethylhexyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-(6-amino-5,5-dimethylhexyl)-1,3-benzoxazol-2-one is CC(C)(CN)CCCCn1c(=O)oc2ccccc21.
What is the InChIKey of 3-(6-amino-5,5-dimethylhexyl)-1,3-benzoxazol-2-one?
The InChIKey is GGROXNSOXSOJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-15(2,11-16)9-5-6-10-17-12-7-3-4-8-13(12)19-14(17)18/h3-4,7-8H,5-6,9-11,16H2,1-2H3.
What are the key properties of 3-(6-amino-5,5-dimethylhexyl)-1,3-benzoxazol-2-one?
3-(6-amino-5,5-dimethylhexyl)-1,3-benzoxazol-2-one has a molecular weight of 262.35 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-5,5-dimethylhexyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 106708351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).