methyl 2-(3-bromoanilino)-4-methoxy-2,4-dimethylpentanoate

C15H22BrNO3 — CID 60993424

IUPACmethyl 2-(3-bromoanilino)-4-methoxy-2,4-dimethylpentanoate
SMILESCOC(=O)C(C)(CC(C)(C)OC)Nc1cccc(Br)c1
InChIInChI=1S/C15H22BrNO3/c1-14(2,20-5)10-15(3,13(18)19-4)17-12-8-6-7-11(16)9-12/h6-9,17H,10H2,1-5H3
InChIKeyFQBJXJANQAUJDW-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.61
Rot. Bonds6

About methyl 2-(3-bromoanilino)-4-methoxy-2,4-dimethylpentanoate

methyl 2-(3-bromoanilino)-4-methoxy-2,4-dimethylpentanoate (PubChem CID 60993424) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is methyl 2-(3-bromoanilino)-4-methoxy-2,4-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 2-(3-bromoanilino)-4-methoxy-2,4-dimethylpentanoate
PubChem CID60993424
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Namemethyl 2-(3-bromoanilino)-4-methoxy-2,4-dimethylpentanoate
SMILESCOC(=O)C(C)(CC(C)(C)OC)Nc1cccc(Br)c1
InChIInChI=1S/C15H22BrNO3/c1-14(2,20-5)10-15(3,13(18)19-4)17-12-8-6-7-11(16)9-12/h6-9,17H,10H2,1-5H3
InChIKeyFQBJXJANQAUJDW-UHFFFAOYSA-N
XLogP3.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methoxy-2,4-dimethyl-2-(3-methylanilino)pentanoate
CID 60994642
2-(3-fluoroanilino)-4-methoxy-2,4-dimethylpentanamide
CID 54892277
ethyl 2-(3-fluoroanilino)-4-methoxy-2,4-dimethylpentanoate
CID 60994033
methyl 3-methoxy-2-methyl-2-(3-methylanilino)propanoate
CID 62535893
methyl 2-(3-bromoanilino)-2-(3-fluorophenyl)propanoate
CID 60993281
methyl 2-(3-bromoanilino)-2-cyclopropylbutanoate
CID 64917845
methyl 2-(3-chloroanilino)-2-methylbutanoate
CID 60990615
methyl 2-(4-bromophenyl)-2-(3-methylanilino)propanoate
CID 60994076
methyl 6,6,6-trifluoro-2-methyl-2-(3-methylanilino)hexanoate
CID 116535546
methyl 2-methyl-2-(3-methylanilino)octanoate
CID 63524625
2-(3-bromoanilino)-2-methylpropan-1-ol
CID 61048662
2-(3-bromoanilino)-3,3-dimethoxy-2-methylpropanamide
CID 66165349

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromoanilino)-4-methoxy-2,4-dimethylpentanoate?
The IUPAC name of methyl 2-(3-bromoanilino)-4-methoxy-2,4-dimethylpentanoate (CID 60993424) is methyl 2-(3-bromoanilino)-4-methoxy-2,4-dimethylpentanoate.
What is the SMILES notation for methyl 2-(3-bromoanilino)-4-methoxy-2,4-dimethylpentanoate?
The canonical SMILES for methyl 2-(3-bromoanilino)-4-methoxy-2,4-dimethylpentanoate is COC(=O)C(C)(CC(C)(C)OC)Nc1cccc(Br)c1.
What is the InChIKey of methyl 2-(3-bromoanilino)-4-methoxy-2,4-dimethylpentanoate?
The InChIKey is FQBJXJANQAUJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-14(2,20-5)10-15(3,13(18)19-4)17-12-8-6-7-11(16)9-12/h6-9,17H,10H2,1-5H3.
What are the key properties of methyl 2-(3-bromoanilino)-4-methoxy-2,4-dimethylpentanoate?
methyl 2-(3-bromoanilino)-4-methoxy-2,4-dimethylpentanoate has a molecular weight of 344.25 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromoanilino)-4-methoxy-2,4-dimethylpentanoate is sourced from PubChem (CID 60993424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).