3-amino-5-bromo-N-(3-methyloxan-3-yl)benzamide

C13H17BrN2O2 — CID 114113463

IUPAC3-amino-5-bromo-N-(3-methyloxan-3-yl)benzamide
SMILESCC1(NC(=O)c2cc(N)cc(Br)c2)CCCOC1
InChIInChI=1S/C13H17BrN2O2/c1-13(3-2-4-18-8-13)16-12(17)9-5-10(14)7-11(15)6-9/h5-7H,2-4,8,15H2,1H3,(H,16,17)
InChIKeyFSHYKBKMQHYBPF-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.33
Rot. Bonds2

About 3-amino-5-bromo-N-(3-methyloxan-3-yl)benzamide

3-amino-5-bromo-N-(3-methyloxan-3-yl)benzamide (PubChem CID 114113463) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 3-amino-5-bromo-N-(3-methyloxan-3-yl)benzamide.

Molecular Properties

Compound Name3-amino-5-bromo-N-(3-methyloxan-3-yl)benzamide
PubChem CID114113463
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name3-amino-5-bromo-N-(3-methyloxan-3-yl)benzamide
SMILESCC1(NC(=O)c2cc(N)cc(Br)c2)CCCOC1
InChIInChI=1S/C13H17BrN2O2/c1-13(3-2-4-18-8-13)16-12(17)9-5-10(14)7-11(15)6-9/h5-7H,2-4,8,15H2,1H3,(H,16,17)
InChIKeyFSHYKBKMQHYBPF-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
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

3,5-dibromo-N-(3-methyloxolan-3-yl)benzamide
CID 103909392
4-amino-2-methyl-N-(3-methyloxan-3-yl)benzamide
CID 114113473
4-[(3-methyloxan-3-yl)carbamoyl]benzoic acid
CID 114114464
5-bromo-N-(3-methyloxolan-3-yl)pyridine-3-carboxamide
CID 115769193
4-amino-3,5-dichloro-N-(3-methyloxolan-3-yl)benzamide
CID 113343145
2-bromo-4-fluoro-N-(3-methyloxan-3-yl)benzamide
CID 103899264
(3-methyloxan-3-yl)urea
CID 103895709
2-chloro-4,5-difluoro-N-(3-methyloxan-3-yl)benzamide
CID 122159233
3-amino-N-(3-methyloxan-3-yl)pyridine-4-carboxamide
CID 114114566
3-[(3,5-dibromobenzoyl)amino]oxolane-3-carboxylic acid
CID 107971497
4-bromo-N-(3-methyloxolan-3-yl)-1H-pyrrole-2-carboxamide
CID 115769201
2,5-dibromo-N-(3-methyloxolan-3-yl)benzamide
CID 114372910

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N-(3-methyloxan-3-yl)benzamide?
The IUPAC name of 3-amino-5-bromo-N-(3-methyloxan-3-yl)benzamide (CID 114113463) is 3-amino-5-bromo-N-(3-methyloxan-3-yl)benzamide.
What is the SMILES notation for 3-amino-5-bromo-N-(3-methyloxan-3-yl)benzamide?
The canonical SMILES for 3-amino-5-bromo-N-(3-methyloxan-3-yl)benzamide is CC1(NC(=O)c2cc(N)cc(Br)c2)CCCOC1.
What is the InChIKey of 3-amino-5-bromo-N-(3-methyloxan-3-yl)benzamide?
The InChIKey is FSHYKBKMQHYBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-13(3-2-4-18-8-13)16-12(17)9-5-10(14)7-11(15)6-9/h5-7H,2-4,8,15H2,1H3,(H,16,17).
What are the key properties of 3-amino-5-bromo-N-(3-methyloxan-3-yl)benzamide?
3-amino-5-bromo-N-(3-methyloxan-3-yl)benzamide has a molecular weight of 313.19 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N-(3-methyloxan-3-yl)benzamide is sourced from PubChem (CID 114113463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).