methyl 4-(6-bromohexanoylamino)-3-methylbenzoate

C15H20BrNO3 — CID 69206251

IUPACmethyl 4-(6-bromohexanoylamino)-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)CCCCCBr)c(C)c1
InChIInChI=1S/C15H20BrNO3/c1-11-10-12(15(19)20-2)7-8-13(11)17-14(18)6-4-3-5-9-16/h7-8,10H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyNWOHCZLOYIOZOO-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.68
Rot. Bonds7

About methyl 4-(6-bromohexanoylamino)-3-methylbenzoate

methyl 4-(6-bromohexanoylamino)-3-methylbenzoate (PubChem CID 69206251) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is methyl 4-(6-bromohexanoylamino)-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-(6-bromohexanoylamino)-3-methylbenzoate
PubChem CID69206251
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Namemethyl 4-(6-bromohexanoylamino)-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)CCCCCBr)c(C)c1
InChIInChI=1S/C15H20BrNO3/c1-11-10-12(15(19)20-2)7-8-13(11)17-14(18)6-4-3-5-9-16/h7-8,10H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyNWOHCZLOYIOZOO-UHFFFAOYSA-N
XLogP3.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3-bromopropanoylamino)-3-methylbenzoate
CID 13400011
methyl 4-(3-aminopropanoylamino)-3-methylbenzoate
CID 43712706
methyl 4-(6-bromohexanoyl)-3-methylbenzoate
CID 146011228
methyl 3,4-bis(tetradecanoylamino)benzoate
CID 154194346
11-bromo-N-(2-methylphenyl)undecanamide
CID 51058287
N,N'-bis(4-methoxy-2-methylphenyl)decanediamide
CID 10836848
methyl 4-[3-(4-methoxyphenyl)propanoylamino]-3-methylbenzoate
CID 36930959
methyl 4-(3-cyclohexylpropanoylamino)-3-methylbenzoate
CID 38091591
methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate
CID 79204686
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
4-(henicosanoylamino)-3-methylbenzoic acid
CID 12800016
dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate
CID 4183842

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-bromohexanoylamino)-3-methylbenzoate?
The IUPAC name of methyl 4-(6-bromohexanoylamino)-3-methylbenzoate (CID 69206251) is methyl 4-(6-bromohexanoylamino)-3-methylbenzoate.
What is the SMILES notation for methyl 4-(6-bromohexanoylamino)-3-methylbenzoate?
The canonical SMILES for methyl 4-(6-bromohexanoylamino)-3-methylbenzoate is COC(=O)c1ccc(NC(=O)CCCCCBr)c(C)c1.
What is the InChIKey of methyl 4-(6-bromohexanoylamino)-3-methylbenzoate?
The InChIKey is NWOHCZLOYIOZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-11-10-12(15(19)20-2)7-8-13(11)17-14(18)6-4-3-5-9-16/h7-8,10H,3-6,9H2,1-2H3,(H,17,18).
What are the key properties of methyl 4-(6-bromohexanoylamino)-3-methylbenzoate?
methyl 4-(6-bromohexanoylamino)-3-methylbenzoate has a molecular weight of 342.23 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-bromohexanoylamino)-3-methylbenzoate is sourced from PubChem (CID 69206251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).