ethyl 2-methyl-3-[4-(propylamino)butoxy]benzoate

C17H27NO3 — CID 118030639

IUPACethyl 2-methyl-3-[4-(propylamino)butoxy]benzoate
SMILESCCCNCCCCOc1cccc(C(=O)OCC)c1C
InChIInChI=1S/C17H27NO3/c1-4-11-18-12-6-7-13-21-16-10-8-9-15(14(16)3)17(19)20-5-2/h8-10,18H,4-7,11-13H2,1-3H3
InChIKeyZOOBYEUOJQXRQG-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.33
Rot. Bonds10

About ethyl 2-methyl-3-[4-(propylamino)butoxy]benzoate

ethyl 2-methyl-3-[4-(propylamino)butoxy]benzoate (PubChem CID 118030639) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is ethyl 2-methyl-3-[4-(propylamino)butoxy]benzoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-[4-(propylamino)butoxy]benzoate
PubChem CID118030639
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Nameethyl 2-methyl-3-[4-(propylamino)butoxy]benzoate
SMILESCCCNCCCCOc1cccc(C(=O)OCC)c1C
InChIInChI=1S/C17H27NO3/c1-4-11-18-12-6-7-13-21-16-10-8-9-15(14(16)3)17(19)20-5-2/h8-10,18H,4-7,11-13H2,1-3H3
InChIKeyZOOBYEUOJQXRQG-UHFFFAOYSA-N
XLogP3.33
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-3-octoxybenzoate
CID 115547094
3-hexoxy-2-methylbenzoic acid
CID 82826739
ethyl 2-(3-methoxypropoxy)benzoate
CID 54075069
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
4-(2-fluorophenoxy)-N-propylbutan-1-amine
CID 62452469
methyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylbenzoate
CID 11109738
3-(2-methylphenoxy)-N-propylpropan-1-amine
CID 29015661
5-(2,6-dimethoxyphenoxy)-N-propylpentan-1-amine
CID 62449814
dodecyl 2-dodecoxybenzoate
CID 57240468
2-pentoxybenzohydrazide
CID 54793215
hexyl 2-hexoxybenzoate
CID 86163108
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[4-(propylamino)butoxy]benzoate?
The IUPAC name of ethyl 2-methyl-3-[4-(propylamino)butoxy]benzoate (CID 118030639) is ethyl 2-methyl-3-[4-(propylamino)butoxy]benzoate.
What is the SMILES notation for ethyl 2-methyl-3-[4-(propylamino)butoxy]benzoate?
The canonical SMILES for ethyl 2-methyl-3-[4-(propylamino)butoxy]benzoate is CCCNCCCCOc1cccc(C(=O)OCC)c1C.
What is the InChIKey of ethyl 2-methyl-3-[4-(propylamino)butoxy]benzoate?
The InChIKey is ZOOBYEUOJQXRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-4-11-18-12-6-7-13-21-16-10-8-9-15(14(16)3)17(19)20-5-2/h8-10,18H,4-7,11-13H2,1-3H3.
What are the key properties of ethyl 2-methyl-3-[4-(propylamino)butoxy]benzoate?
ethyl 2-methyl-3-[4-(propylamino)butoxy]benzoate has a molecular weight of 293.41 g/mol, XLogP of 3.33, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-[4-(propylamino)butoxy]benzoate is sourced from PubChem (CID 118030639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).