ethyl 2-amino-3-(azocan-1-yl)benzoate

C16H24N2O2 — CID 115544638

IUPACethyl 2-amino-3-(azocan-1-yl)benzoate
SMILESCCOC(=O)c1cccc(N2CCCCCCC2)c1N
InChIInChI=1S/C16H24N2O2/c1-2-20-16(19)13-9-8-10-14(15(13)17)18-11-6-4-3-5-7-12-18/h8-10H,2-7,11-12,17H2,1H3
InChIKeyVXRQSWDNADWRMD-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.22
Rot. Bonds3

About ethyl 2-amino-3-(azocan-1-yl)benzoate

ethyl 2-amino-3-(azocan-1-yl)benzoate (PubChem CID 115544638) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is ethyl 2-amino-3-(azocan-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(azocan-1-yl)benzoate
PubChem CID115544638
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nameethyl 2-amino-3-(azocan-1-yl)benzoate
SMILESCCOC(=O)c1cccc(N2CCCCCCC2)c1N
InChIInChI=1S/C16H24N2O2/c1-2-20-16(19)13-9-8-10-14(15(13)17)18-11-6-4-3-5-7-12-18/h8-10H,2-7,11-12,17H2,1H3
InChIKeyVXRQSWDNADWRMD-UHFFFAOYSA-N
XLogP3.22
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-3-(2-ethylazepan-1-yl)benzoate
CID 104691272
ethyl 2-amino-3-(5-oxo-1,4-diazepan-1-yl)benzoate
CID 115546025
ethyl 2-amino-3-(3,4,5-trimethylpiperazin-1-yl)benzoate
CID 114539655
ethyl 2-amino-3-(2,6-dimethylthiomorpholin-4-yl)benzoate
CID 115546254
ethyl 2-amino-3-(2-methylpyrrolidin-1-yl)benzoate
CID 115544087
ethyl 3-methyl-2-pyrrolidin-1-ylbenzoate
CID 168513962
ethyl 2-amino-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzoate
CID 115546701
methyl 2-amino-3-(4-ethylazepan-1-yl)benzoate
CID 115546284
ethyl 2-amino-3-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)benzoate
CID 115546031
ethyl 2-amino-3-(2,2,6-trimethylmorpholin-4-yl)benzoate
CID 115545734
ethyl 2-amino-3-(3-methylthiomorpholin-4-yl)benzoate
CID 113333028
methyl 2-amino-3-piperazin-1-ylbenzoate
CID 176889700

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(azocan-1-yl)benzoate?
The IUPAC name of ethyl 2-amino-3-(azocan-1-yl)benzoate (CID 115544638) is ethyl 2-amino-3-(azocan-1-yl)benzoate.
What is the SMILES notation for ethyl 2-amino-3-(azocan-1-yl)benzoate?
The canonical SMILES for ethyl 2-amino-3-(azocan-1-yl)benzoate is CCOC(=O)c1cccc(N2CCCCCCC2)c1N.
What is the InChIKey of ethyl 2-amino-3-(azocan-1-yl)benzoate?
The InChIKey is VXRQSWDNADWRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-2-20-16(19)13-9-8-10-14(15(13)17)18-11-6-4-3-5-7-12-18/h8-10H,2-7,11-12,17H2,1H3.
What are the key properties of ethyl 2-amino-3-(azocan-1-yl)benzoate?
ethyl 2-amino-3-(azocan-1-yl)benzoate has a molecular weight of 276.38 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(azocan-1-yl)benzoate is sourced from PubChem (CID 115544638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).