ethyl 3-amino-4-(cycloheptylmethyl)benzoate

C17H25NO2 — CID 158065347

IUPACethyl 3-amino-4-(cycloheptylmethyl)benzoate
SMILESCCOC(=O)c1ccc(CC2CCCCCC2)c(N)c1
InChIInChI=1S/C17H25NO2/c1-2-20-17(19)15-10-9-14(16(18)12-15)11-13-7-5-3-4-6-8-13/h9-10,12-13H,2-8,11,18H2,1H3
InChIKeyKZMJOGQAIBIFRZ-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.96
Rot. Bonds4

About ethyl 3-amino-4-(cycloheptylmethyl)benzoate

ethyl 3-amino-4-(cycloheptylmethyl)benzoate (PubChem CID 158065347) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is ethyl 3-amino-4-(cycloheptylmethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(cycloheptylmethyl)benzoate
PubChem CID158065347
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nameethyl 3-amino-4-(cycloheptylmethyl)benzoate
SMILESCCOC(=O)c1ccc(CC2CCCCCC2)c(N)c1
InChIInChI=1S/C17H25NO2/c1-2-20-17(19)15-10-9-14(16(18)12-15)11-13-7-5-3-4-6-8-13/h9-10,12-13H,2-8,11,18H2,1H3
InChIKeyKZMJOGQAIBIFRZ-UHFFFAOYSA-N
XLogP3.96
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-4-[(4-aminocyclohexyl)methyl]benzoate
CID 157128896
2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate
CID 146987080
ethyl 4-(cyclohexylmethyl)-3-(2-phenylethyl)benzoate
CID 159101265
ethyl 3-amino-4-(cyclohexylmethylamino)benzoate
CID 61305342
ethyl 4-amino-3-cyclohexyloxybenzoate
CID 82796678
ethyl 3-amino-4-[(2-ethylpiperidin-1-yl)methyl]benzoate
CID 82165894
2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate
CID 161183249
ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate
CID 160671023
ethyl 3-amino-4-pentylbenzoate
CID 86672311
ethyl 3-amino-4-(oxan-2-ylmethoxy)benzoate
CID 61307033
ethyl 3-amino-4-(1-aminocyclohexyl)benzoate
CID 22669240
cyclohexylmethyl 3-amino-4-fluorobenzoate
CID 61322434

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(cycloheptylmethyl)benzoate?
The IUPAC name of ethyl 3-amino-4-(cycloheptylmethyl)benzoate (CID 158065347) is ethyl 3-amino-4-(cycloheptylmethyl)benzoate.
What is the SMILES notation for ethyl 3-amino-4-(cycloheptylmethyl)benzoate?
The canonical SMILES for ethyl 3-amino-4-(cycloheptylmethyl)benzoate is CCOC(=O)c1ccc(CC2CCCCCC2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-(cycloheptylmethyl)benzoate?
The InChIKey is KZMJOGQAIBIFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-2-20-17(19)15-10-9-14(16(18)12-15)11-13-7-5-3-4-6-8-13/h9-10,12-13H,2-8,11,18H2,1H3.
What are the key properties of ethyl 3-amino-4-(cycloheptylmethyl)benzoate?
ethyl 3-amino-4-(cycloheptylmethyl)benzoate has a molecular weight of 275.39 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(cycloheptylmethyl)benzoate is sourced from PubChem (CID 158065347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).