heptyl 2-[2-(methylamino)ethyl]benzoate

C17H27NO2 — CID 104548525

IUPACheptyl 2-[2-(methylamino)ethyl]benzoate
SMILESCCCCCCCOC(=O)c1ccccc1CCNC
InChIInChI=1S/C17H27NO2/c1-3-4-5-6-9-14-20-17(19)16-11-8-7-10-15(16)12-13-18-2/h7-8,10-11,18H,3-6,9,12-14H2,1-2H3
InChIKeyLGUXIMGUMWSDQW-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.58
Rot. Bonds10

About heptyl 2-[2-(methylamino)ethyl]benzoate

heptyl 2-[2-(methylamino)ethyl]benzoate (PubChem CID 104548525) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is heptyl 2-[2-(methylamino)ethyl]benzoate.

Molecular Properties

Compound Nameheptyl 2-[2-(methylamino)ethyl]benzoate
PubChem CID104548525
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Nameheptyl 2-[2-(methylamino)ethyl]benzoate
SMILESCCCCCCCOC(=O)c1ccccc1CCNC
InChIInChI=1S/C17H27NO2/c1-3-4-5-6-9-14-20-17(19)16-11-8-7-10-15(16)12-13-18-2/h7-8,10-11,18H,3-6,9,12-14H2,1-2H3
InChIKeyLGUXIMGUMWSDQW-UHFFFAOYSA-N
XLogP3.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.58
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

octyl 2-propylbenzoate
CID 20558589
butyl 2-propylbenzoate
CID 20558593
CID 172705473
CID 172705473
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-hexoxyethyl 2-propylbenzoate
CID 140608686
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896

Frequently Asked Questions

What is the IUPAC name of heptyl 2-[2-(methylamino)ethyl]benzoate?
The IUPAC name of heptyl 2-[2-(methylamino)ethyl]benzoate (CID 104548525) is heptyl 2-[2-(methylamino)ethyl]benzoate.
What is the SMILES notation for heptyl 2-[2-(methylamino)ethyl]benzoate?
The canonical SMILES for heptyl 2-[2-(methylamino)ethyl]benzoate is CCCCCCCOC(=O)c1ccccc1CCNC.
What is the InChIKey of heptyl 2-[2-(methylamino)ethyl]benzoate?
The InChIKey is LGUXIMGUMWSDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-3-4-5-6-9-14-20-17(19)16-11-8-7-10-15(16)12-13-18-2/h7-8,10-11,18H,3-6,9,12-14H2,1-2H3.
What are the key properties of heptyl 2-[2-(methylamino)ethyl]benzoate?
heptyl 2-[2-(methylamino)ethyl]benzoate has a molecular weight of 277.41 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[2-(methylamino)ethyl]benzoate is sourced from PubChem (CID 104548525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).