4-amino-N-(3-bromo-5-methylphenyl)oxane-4-carboxamide

C13H17BrN2O2 — CID 107583475

IUPAC4-amino-N-(3-bromo-5-methylphenyl)oxane-4-carboxamide
SMILESCc1cc(Br)cc(NC(=O)C2(N)CCOCC2)c1
InChIInChI=1S/C13H17BrN2O2/c1-9-6-10(14)8-11(7-9)16-12(17)13(15)2-4-18-5-3-13/h6-8H,2-5,15H2,1H3,(H,16,17)
InChIKeyBVPHHYKRMUNUNM-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.20
Rot. Bonds2

About 4-amino-N-(3-bromo-5-methylphenyl)oxane-4-carboxamide

4-amino-N-(3-bromo-5-methylphenyl)oxane-4-carboxamide (PubChem CID 107583475) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 4-amino-N-(3-bromo-5-methylphenyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-(3-bromo-5-methylphenyl)oxane-4-carboxamide
PubChem CID107583475
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name4-amino-N-(3-bromo-5-methylphenyl)oxane-4-carboxamide
SMILESCc1cc(Br)cc(NC(=O)C2(N)CCOCC2)c1
InChIInChI=1S/C13H17BrN2O2/c1-9-6-10(14)8-11(7-9)16-12(17)13(15)2-4-18-5-3-13/h6-8H,2-5,15H2,1H3,(H,16,17)
InChIKeyBVPHHYKRMUNUNM-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-N-(3,5-dimethylphenyl)cyclopropane-1-carboxamide
CID 65465042
4-amino-N-(4-methylphenyl)oxane-4-carboxamide
CID 113280557
4-amino-N-(4-bromo-2-methoxy-6-methylphenyl)oxane-4-carboxamide
CID 115294122
4-[(3-bromo-5-methylphenyl)carbamoylamino]oxane-4-carboxylic acid
CID 107576523
N-(3-bromo-5-methylphenyl)-1-carbamothioylcyclopropane-1-carboxamide
CID 107583687
4-amino-N-(4-bromo-3-fluorophenyl)oxane-4-carboxamide
CID 113280837
4-amino-N-(2,4-dibromophenyl)oxane-4-carboxamide
CID 113280618
5-[(4-aminooxane-4-carbonyl)amino]-2-methylbenzoic acid
CID 115294923
4-amino-N-(3-methoxyphenyl)oxane-4-carboxamide
CID 115293571
4-amino-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)oxane-4-carboxamide
CID 115293826
N-(3-bromo-5-methylphenyl)-2-hydrazinyl-2-oxoacetamide
CID 107577182
1-(3-bromo-5-methylphenyl)-3-methylurea
CID 104938547

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(3-bromo-5-methylphenyl)oxane-4-carboxamide?
The IUPAC name of 4-amino-N-(3-bromo-5-methylphenyl)oxane-4-carboxamide (CID 107583475) is 4-amino-N-(3-bromo-5-methylphenyl)oxane-4-carboxamide.
What is the SMILES notation for 4-amino-N-(3-bromo-5-methylphenyl)oxane-4-carboxamide?
The canonical SMILES for 4-amino-N-(3-bromo-5-methylphenyl)oxane-4-carboxamide is Cc1cc(Br)cc(NC(=O)C2(N)CCOCC2)c1.
What is the InChIKey of 4-amino-N-(3-bromo-5-methylphenyl)oxane-4-carboxamide?
The InChIKey is BVPHHYKRMUNUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-9-6-10(14)8-11(7-9)16-12(17)13(15)2-4-18-5-3-13/h6-8H,2-5,15H2,1H3,(H,16,17).
What are the key properties of 4-amino-N-(3-bromo-5-methylphenyl)oxane-4-carboxamide?
4-amino-N-(3-bromo-5-methylphenyl)oxane-4-carboxamide has a molecular weight of 313.19 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(3-bromo-5-methylphenyl)oxane-4-carboxamide is sourced from PubChem (CID 107583475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).