N-(2-amino-4-bromo-6-methylphenyl)oxane-3-carboxamide

C13H17BrN2O2 — CID 63010459

IUPACN-(2-amino-4-bromo-6-methylphenyl)oxane-3-carboxamide
SMILESCc1cc(Br)cc(N)c1NC(=O)C1CCCOC1
InChIInChI=1S/C13H17BrN2O2/c1-8-5-10(14)6-11(15)12(8)16-13(17)9-3-2-4-18-7-9/h5-6,9H,2-4,7,15H2,1H3,(H,16,17)
InChIKeyOYOIHLWIAQRLHC-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.70
Rot. Bonds2

About N-(2-amino-4-bromo-6-methylphenyl)oxane-3-carboxamide

N-(2-amino-4-bromo-6-methylphenyl)oxane-3-carboxamide (PubChem CID 63010459) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is N-(2-amino-4-bromo-6-methylphenyl)oxane-3-carboxamide.

Molecular Properties

Compound NameN-(2-amino-4-bromo-6-methylphenyl)oxane-3-carboxamide
PubChem CID63010459
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC NameN-(2-amino-4-bromo-6-methylphenyl)oxane-3-carboxamide
SMILESCc1cc(Br)cc(N)c1NC(=O)C1CCCOC1
InChIInChI=1S/C13H17BrN2O2/c1-8-5-10(14)6-11(15)12(8)16-13(17)9-3-2-4-18-7-9/h5-6,9H,2-4,7,15H2,1H3,(H,16,17)
InChIKeyOYOIHLWIAQRLHC-UHFFFAOYSA-N
XLogP2.70
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-3,5-dimethylphenyl)oxane-3-carboxamide
CID 106491147
N-(2-amino-6-bromo-4-methylphenyl)oxolane-3-carboxamide
CID 116813691
3,5-dimethyl-4-(oxane-3-carbonylamino)benzenesulfonyl chloride
CID 63011502
3,5-dimethyl-2-(oxane-3-carbonylamino)benzoic acid
CID 63112148
N-(2-amino-4-bromo-6-methylphenyl)thiane-2-carboxamide
CID 80594661
N-(4-amino-2,6-dibromophenyl)oxolane-3-carboxamide
CID 61272365
N-(4-hydroxy-2,5-dimethylphenyl)oxane-3-carboxamide
CID 106834575
N-(3-amino-4-ethylphenyl)oxane-3-carboxamide
CID 63010461
N-(2,6-dimethyl-4-sulfamoylphenyl)oxolane-3-carboxamide
CID 61277687
N-(2-amino-4-bromo-6-methylphenyl)-2-cycloheptylacetamide
CID 114457042
N-(2-aminophenyl)oxane-3-carboxamide;hydrochloride
CID 119422429
(3S)-N-(4-bromo-2,6-dimethylphenyl)piperidine-3-carboxamide
CID 28562759

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-bromo-6-methylphenyl)oxane-3-carboxamide?
The IUPAC name of N-(2-amino-4-bromo-6-methylphenyl)oxane-3-carboxamide (CID 63010459) is N-(2-amino-4-bromo-6-methylphenyl)oxane-3-carboxamide.
What is the SMILES notation for N-(2-amino-4-bromo-6-methylphenyl)oxane-3-carboxamide?
The canonical SMILES for N-(2-amino-4-bromo-6-methylphenyl)oxane-3-carboxamide is Cc1cc(Br)cc(N)c1NC(=O)C1CCCOC1.
What is the InChIKey of N-(2-amino-4-bromo-6-methylphenyl)oxane-3-carboxamide?
The InChIKey is OYOIHLWIAQRLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-8-5-10(14)6-11(15)12(8)16-13(17)9-3-2-4-18-7-9/h5-6,9H,2-4,7,15H2,1H3,(H,16,17).
What are the key properties of N-(2-amino-4-bromo-6-methylphenyl)oxane-3-carboxamide?
N-(2-amino-4-bromo-6-methylphenyl)oxane-3-carboxamide has a molecular weight of 313.19 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-bromo-6-methylphenyl)oxane-3-carboxamide is sourced from PubChem (CID 63010459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).