methyl 2-[(4-bromo-N-methylanilino)methyl]butanoate

C13H18BrNO2 — CID 115253055

IUPACmethyl 2-[(4-bromo-N-methylanilino)methyl]butanoate
SMILESCCC(CN(C)c1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C13H18BrNO2/c1-4-10(13(16)17-3)9-15(2)12-7-5-11(14)6-8-12/h5-8,10H,4,9H2,1-3H3
InChIKeyXDRYUUCWZLBIAC-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.08
Rot. Bonds5

About methyl 2-[(4-bromo-N-methylanilino)methyl]butanoate

methyl 2-[(4-bromo-N-methylanilino)methyl]butanoate (PubChem CID 115253055) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is methyl 2-[(4-bromo-N-methylanilino)methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-N-methylanilino)methyl]butanoate
PubChem CID115253055
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Namemethyl 2-[(4-bromo-N-methylanilino)methyl]butanoate
SMILESCCC(CN(C)c1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C13H18BrNO2/c1-4-10(13(16)17-3)9-15(2)12-7-5-11(14)6-8-12/h5-8,10H,4,9H2,1-3H3
InChIKeyXDRYUUCWZLBIAC-UHFFFAOYSA-N
XLogP3.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Bromophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2912208
beta-Alanine, N-ethyl-N-phenyl-, methyl ester
CID 88966
(4-Bromo-phenyl)-ethyl-carbamic acid tert-butyl ester
CID 67450072
Tert-butyl 3-(4-bromo-3-fluoroanilino)propanoate
CID 103252684
Methyl 3-[(4-bromophenyl)amino]propanoate
CID 6917282
Tert-butyl 3-[(4-bromophenyl)amino]propanoate
CID 103234438
Ethyl 3-(4-bromo-2-fluoroanilino)propanoate
CID 43365371
Methyl 3-(4-bromo-2-fluoroanilino)propanoate
CID 43365372
Methyl 1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 50873850
Methyl 3-[(4-bromo-2-fluorophenyl)amino]-2,2-dimethylpropanoate
CID 79630202
methyl (3R)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075853
ethyl (3R)-1-(4-bromo-2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075855

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-N-methylanilino)methyl]butanoate?
The IUPAC name of methyl 2-[(4-bromo-N-methylanilino)methyl]butanoate (CID 115253055) is methyl 2-[(4-bromo-N-methylanilino)methyl]butanoate.
What is the SMILES notation for methyl 2-[(4-bromo-N-methylanilino)methyl]butanoate?
The canonical SMILES for methyl 2-[(4-bromo-N-methylanilino)methyl]butanoate is CCC(CN(C)c1ccc(Br)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[(4-bromo-N-methylanilino)methyl]butanoate?
The InChIKey is XDRYUUCWZLBIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-4-10(13(16)17-3)9-15(2)12-7-5-11(14)6-8-12/h5-8,10H,4,9H2,1-3H3.
What are the key properties of methyl 2-[(4-bromo-N-methylanilino)methyl]butanoate?
methyl 2-[(4-bromo-N-methylanilino)methyl]butanoate has a molecular weight of 300.20 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-N-methylanilino)methyl]butanoate is sourced from PubChem (CID 115253055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).