methyl 5-methyl-2-[6-(methylamino)hexyl]benzoate

C16H25NO2 — CID 154969812

IUPACmethyl 5-methyl-2-[6-(methylamino)hexyl]benzoate
SMILESCNCCCCCCc1ccc(C)cc1C(=O)OC
InChIInChI=1S/C16H25NO2/c1-13-9-10-14(15(12-13)16(18)19-3)8-6-4-5-7-11-17-2/h9-10,12,17H,4-8,11H2,1-3H3
InChIKeyXINVSEYAVMEFSU-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.10
Rot. Bonds8

About methyl 5-methyl-2-[6-(methylamino)hexyl]benzoate

methyl 5-methyl-2-[6-(methylamino)hexyl]benzoate (PubChem CID 154969812) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is methyl 5-methyl-2-[6-(methylamino)hexyl]benzoate.

Molecular Properties

Compound Namemethyl 5-methyl-2-[6-(methylamino)hexyl]benzoate
PubChem CID154969812
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Namemethyl 5-methyl-2-[6-(methylamino)hexyl]benzoate
SMILESCNCCCCCCc1ccc(C)cc1C(=O)OC
InChIInChI=1S/C16H25NO2/c1-13-9-10-14(15(12-13)16(18)19-3)8-6-4-5-7-11-17-2/h9-10,12,17H,4-8,11H2,1-3H3
InChIKeyXINVSEYAVMEFSU-UHFFFAOYSA-N
XLogP3.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-methoxy-3-oxopropyl)-5-methylbenzoate
CID 134614148
methyl 5-methyl-2-[3-(propylamino)but-3-enyl]benzoate
CID 154969616
methyl 2-(2-aminopropyl)-5-methylbenzoate
CID 91392427
methyl 2-[2-(4-chloro-5-ethylsulfinyl-2-fluorophenyl)ethyl]-5-methylbenzoate
CID 163892670
methyl 2-bromo-5-methylbenzoate
CID 15110996
methyl 2-(chloromethyl)-4-methylbenzoate
CID 147716763
methyl 5-methyl-2-(4-methylsulfanylbutylamino)benzoate
CID 103087420
methyl 5-methyl-2-(4-methylphenyl)benzoate
CID 22125905
ethane;methyl 5-methyl-2-sulfanylbenzoate
CID 142542587
2-(3-bromopropyl)-5-methylbenzoic acid
CID 118808242
(4-ethyl-3-methoxycarbonylphenyl)-oxoazanium
CID 170760992
2-O-hexyl 1-O-methyl 4-methylbenzene-1,2-dicarboxylate
CID 175410101

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[6-(methylamino)hexyl]benzoate?
The IUPAC name of methyl 5-methyl-2-[6-(methylamino)hexyl]benzoate (CID 154969812) is methyl 5-methyl-2-[6-(methylamino)hexyl]benzoate.
What is the SMILES notation for methyl 5-methyl-2-[6-(methylamino)hexyl]benzoate?
The canonical SMILES for methyl 5-methyl-2-[6-(methylamino)hexyl]benzoate is CNCCCCCCc1ccc(C)cc1C(=O)OC.
What is the InChIKey of methyl 5-methyl-2-[6-(methylamino)hexyl]benzoate?
The InChIKey is XINVSEYAVMEFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-13-9-10-14(15(12-13)16(18)19-3)8-6-4-5-7-11-17-2/h9-10,12,17H,4-8,11H2,1-3H3.
What are the key properties of methyl 5-methyl-2-[6-(methylamino)hexyl]benzoate?
methyl 5-methyl-2-[6-(methylamino)hexyl]benzoate has a molecular weight of 263.38 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-[6-(methylamino)hexyl]benzoate is sourced from PubChem (CID 154969812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).