ethyl 3-amino-4-pentylbenzoate

C14H21NO2 — CID 86672311

IUPACethyl 3-amino-4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)OCC)cc1N
InChIInChI=1S/C14H21NO2/c1-3-5-6-7-11-8-9-12(10-13(11)15)14(16)17-4-2/h8-10H,3-7,15H2,1-2H3
InChIKeyRNHXQWUAURJCOY-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.18
Rot. Bonds6

About ethyl 3-amino-4-pentylbenzoate

ethyl 3-amino-4-pentylbenzoate (PubChem CID 86672311) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is ethyl 3-amino-4-pentylbenzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-pentylbenzoate
PubChem CID86672311
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameethyl 3-amino-4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)OCC)cc1N
InChIInChI=1S/C14H21NO2/c1-3-5-6-7-11-8-9-12(10-13(11)15)14(16)17-4-2/h8-10H,3-7,15H2,1-2H3
InChIKeyRNHXQWUAURJCOY-UHFFFAOYSA-N
XLogP3.18
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,4-dibutylbenzoate
CID 166060053
ethyl 3-(dimethylamino)-4-pentylbenzoate
CID 70815277
propyl 3-amino-4-propylbenzoate
CID 175274272
ethyl 4-amino-3-(3-bromopropyl)benzoate
CID 134643213
ethyl 4-octylbenzoate
CID 19591720
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
2-(3-amino-4-pentylphenyl)acetic acid
CID 123348759
ethyl 3-amino-4-(cycloheptylmethyl)benzoate
CID 158065347
ethyl 3-amino-4-[(4-aminocyclohexyl)methyl]benzoate
CID 157128896
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
methyl 4-methyl-3-pentylbenzoate
CID 142303739
ethyl 3-bromo-4-(3-chloropropyl)benzoate
CID 134632858

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-pentylbenzoate?
The IUPAC name of ethyl 3-amino-4-pentylbenzoate (CID 86672311) is ethyl 3-amino-4-pentylbenzoate.
What is the SMILES notation for ethyl 3-amino-4-pentylbenzoate?
The canonical SMILES for ethyl 3-amino-4-pentylbenzoate is CCCCCc1ccc(C(=O)OCC)cc1N.
What is the InChIKey of ethyl 3-amino-4-pentylbenzoate?
The InChIKey is RNHXQWUAURJCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-5-6-7-11-8-9-12(10-13(11)15)14(16)17-4-2/h8-10H,3-7,15H2,1-2H3.
What are the key properties of ethyl 3-amino-4-pentylbenzoate?
ethyl 3-amino-4-pentylbenzoate has a molecular weight of 235.33 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-pentylbenzoate is sourced from PubChem (CID 86672311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).