ethyl 3-(dimethylamino)-4-pentylbenzoate

C16H25NO2 — CID 70815277

IUPACethyl 3-(dimethylamino)-4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)OCC)cc1N(C)C
InChIInChI=1S/C16H25NO2/c1-5-7-8-9-13-10-11-14(16(18)19-6-2)12-15(13)17(3)4/h10-12H,5-9H2,1-4H3
InChIKeyKNKXPEDWMIJYIF-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.66
Rot. Bonds7

About ethyl 3-(dimethylamino)-4-pentylbenzoate

ethyl 3-(dimethylamino)-4-pentylbenzoate (PubChem CID 70815277) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is ethyl 3-(dimethylamino)-4-pentylbenzoate.

Molecular Properties

Compound Nameethyl 3-(dimethylamino)-4-pentylbenzoate
PubChem CID70815277
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Nameethyl 3-(dimethylamino)-4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)OCC)cc1N(C)C
InChIInChI=1S/C16H25NO2/c1-5-7-8-9-13-10-11-14(16(18)19-6-2)12-15(13)17(3)4/h10-12H,5-9H2,1-4H3
InChIKeyKNKXPEDWMIJYIF-UHFFFAOYSA-N
XLogP3.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-4-pentylbenzoate
CID 86672311
ethyl 3,4-dibutylbenzoate
CID 166060053
ethyl 4-octylbenzoate
CID 19591720
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
methyl 4-methyl-3-pentylbenzoate
CID 142303739
ethyl 3-bromo-4-(3-chloropropyl)benzoate
CID 134632858
ethyl 4-(3-chloropropyl)-3-sulfanylbenzoate
CID 134642626
ethyl 2-undecyl-1H-indole-6-carboxylate
CID 12799929
ethyl 2-heptyl-1H-indole-6-carboxylate
CID 12799931
ethyl 3-butyl-1-methylindole-5-carboxylate
CID 21086101
hexyl 3,4-dimethylbenzoate
CID 91752170
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(dimethylamino)-4-pentylbenzoate?
The IUPAC name of ethyl 3-(dimethylamino)-4-pentylbenzoate (CID 70815277) is ethyl 3-(dimethylamino)-4-pentylbenzoate.
What is the SMILES notation for ethyl 3-(dimethylamino)-4-pentylbenzoate?
The canonical SMILES for ethyl 3-(dimethylamino)-4-pentylbenzoate is CCCCCc1ccc(C(=O)OCC)cc1N(C)C.
What is the InChIKey of ethyl 3-(dimethylamino)-4-pentylbenzoate?
The InChIKey is KNKXPEDWMIJYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-5-7-8-9-13-10-11-14(16(18)19-6-2)12-15(13)17(3)4/h10-12H,5-9H2,1-4H3.
What are the key properties of ethyl 3-(dimethylamino)-4-pentylbenzoate?
ethyl 3-(dimethylamino)-4-pentylbenzoate has a molecular weight of 263.38 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(dimethylamino)-4-pentylbenzoate is sourced from PubChem (CID 70815277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).