methyl 3-(4-bromo-3-methylanilino)butanoate

C12H16BrNO2 — CID 43536661

IUPACmethyl 3-(4-bromo-3-methylanilino)butanoate
SMILESCOC(=O)CC(C)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C12H16BrNO2/c1-8-6-10(4-5-11(8)13)14-9(2)7-12(15)16-3/h4-6,9,14H,7H2,1-3H3
InChIKeyBXPLRFMWMKNWJT-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.12
Rot. Bonds4

About methyl 3-(4-bromo-3-methylanilino)butanoate

methyl 3-(4-bromo-3-methylanilino)butanoate (PubChem CID 43536661) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is methyl 3-(4-bromo-3-methylanilino)butanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromo-3-methylanilino)butanoate
PubChem CID43536661
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Namemethyl 3-(4-bromo-3-methylanilino)butanoate
SMILESCOC(=O)CC(C)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C12H16BrNO2/c1-8-6-10(4-5-11(8)13)14-9(2)7-12(15)16-3/h4-6,9,14H,7H2,1-3H3
InChIKeyBXPLRFMWMKNWJT-UHFFFAOYSA-N
XLogP3.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(4-ethyl-3-methylanilino)butanoate
CID 113357607
methyl 3-[4-bromo-3-(trifluoromethyl)anilino]butanoate
CID 64853587
ethyl 3-(4-bromo-3-methoxyanilino)butanoate
CID 82867925
methyl 3-(3-bromo-5-methylanilino)butanoate
CID 104938397
2-N-(4-bromo-3-methylphenyl)propane-1,2-diamine
CID 103387117
methyl 3-(4-propan-2-yloxyanilino)butanoate
CID 43536837
methyl (3R)-3-anilinobutanoate
CID 11333008
methyl 3-(4-ethylanilino)butanoate
CID 43536763
3-(3,4-dimethylanilino)butanoic acid
CID 12999033
4-bromo-N-(3-methoxybutan-2-yl)-3-methylaniline
CID 115917079
methyl 3-(3,5-dimethoxyanilino)butanoate
CID 43536667
ethyl (3R)-3-(3-bromoanilino)butanoate
CID 101375260

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromo-3-methylanilino)butanoate?
The IUPAC name of methyl 3-(4-bromo-3-methylanilino)butanoate (CID 43536661) is methyl 3-(4-bromo-3-methylanilino)butanoate.
What is the SMILES notation for methyl 3-(4-bromo-3-methylanilino)butanoate?
The canonical SMILES for methyl 3-(4-bromo-3-methylanilino)butanoate is COC(=O)CC(C)Nc1ccc(Br)c(C)c1.
What is the InChIKey of methyl 3-(4-bromo-3-methylanilino)butanoate?
The InChIKey is BXPLRFMWMKNWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-8-6-10(4-5-11(8)13)14-9(2)7-12(15)16-3/h4-6,9,14H,7H2,1-3H3.
What are the key properties of methyl 3-(4-bromo-3-methylanilino)butanoate?
methyl 3-(4-bromo-3-methylanilino)butanoate has a molecular weight of 286.17 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromo-3-methylanilino)butanoate is sourced from PubChem (CID 43536661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).