2-(3-bromoanilino)-3,3-dimethoxy-2-methylpropanamide

C12H17BrN2O3 — CID 66165349

IUPAC2-(3-bromoanilino)-3,3-dimethoxy-2-methylpropanamide
SMILESCOC(OC)C(C)(Nc1cccc(Br)c1)C(N)=O
InChIInChI=1S/C12H17BrN2O3/c1-12(10(14)16,11(17-2)18-3)15-9-6-4-5-8(13)7-9/h4-7,11,15H,1-3H3,(H2,14,16)
InChIKeyIDQITXUZDZVNBQ-UHFFFAOYSA-N
MW317.18 g/mol
LogP1.72
Rot. Bonds6

About 2-(3-bromoanilino)-3,3-dimethoxy-2-methylpropanamide

2-(3-bromoanilino)-3,3-dimethoxy-2-methylpropanamide (PubChem CID 66165349) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 2-(3-bromoanilino)-3,3-dimethoxy-2-methylpropanamide.

Molecular Properties

Compound Name2-(3-bromoanilino)-3,3-dimethoxy-2-methylpropanamide
PubChem CID66165349
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name2-(3-bromoanilino)-3,3-dimethoxy-2-methylpropanamide
SMILESCOC(OC)C(C)(Nc1cccc(Br)c1)C(N)=O
InChIInChI=1S/C12H17BrN2O3/c1-12(10(14)16,11(17-2)18-3)15-9-6-4-5-8(13)7-9/h4-7,11,15H,1-3H3,(H2,14,16)
InChIKeyIDQITXUZDZVNBQ-UHFFFAOYSA-N
XLogP1.72
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromoanilino)-2-phenylpropanamide
CID 54891412
2-(3-bromoanilino)-2-(4-bromophenyl)propanamide
CID 60992244
2-(3-methoxyanilino)-2,3-dimethylbutanamide
CID 54892227
2-(3-bromoanilino)-2-cyclopropylpropanamide
CID 61006538
2-(3-bromoanilino)-2-(2-methylphenyl)propanamide
CID 60992122
2-(3-bromoanilino)-2-(4-methylphenyl)propanamide
CID 60991987
methyl 2-(3-bromoanilino)-4-methoxy-2,4-dimethylpentanoate
CID 60993424
N-[2-(3-bromoanilino)ethyl]-2-methoxypropanamide
CID 75499410
methyl 3-(3-bromoanilino)-2-methylpropanoate
CID 43538528
2-(3-bromoanilino)-2-(3,4-dichlorophenyl)propanamide
CID 60992379
2-(3-bromoanilino)-2-(3-bromophenyl)propanoic acid
CID 60993850
2-(3-bromoanilino)-2-methylpropan-1-ol
CID 61048662

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoanilino)-3,3-dimethoxy-2-methylpropanamide?
The IUPAC name of 2-(3-bromoanilino)-3,3-dimethoxy-2-methylpropanamide (CID 66165349) is 2-(3-bromoanilino)-3,3-dimethoxy-2-methylpropanamide.
What is the SMILES notation for 2-(3-bromoanilino)-3,3-dimethoxy-2-methylpropanamide?
The canonical SMILES for 2-(3-bromoanilino)-3,3-dimethoxy-2-methylpropanamide is COC(OC)C(C)(Nc1cccc(Br)c1)C(N)=O.
What is the InChIKey of 2-(3-bromoanilino)-3,3-dimethoxy-2-methylpropanamide?
The InChIKey is IDQITXUZDZVNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-12(10(14)16,11(17-2)18-3)15-9-6-4-5-8(13)7-9/h4-7,11,15H,1-3H3,(H2,14,16).
What are the key properties of 2-(3-bromoanilino)-3,3-dimethoxy-2-methylpropanamide?
2-(3-bromoanilino)-3,3-dimethoxy-2-methylpropanamide has a molecular weight of 317.18 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoanilino)-3,3-dimethoxy-2-methylpropanamide is sourced from PubChem (CID 66165349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).