ethyl 3-[(4-aminophenyl)methyl]cyclobutane-1-carboxylate

C14H19NO2 — CID 59464168

IUPACethyl 3-[(4-aminophenyl)methyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(Cc2ccc(N)cc2)C1
InChIInChI=1S/C14H19NO2/c1-2-17-14(16)12-8-11(9-12)7-10-3-5-13(15)6-4-10/h3-6,11-12H,2,7-9,15H2,1H3
InChIKeyXNWGOUJAXCWZMA-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.40
Rot. Bonds4

About ethyl 3-[(4-aminophenyl)methyl]cyclobutane-1-carboxylate

ethyl 3-[(4-aminophenyl)methyl]cyclobutane-1-carboxylate (PubChem CID 59464168) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is ethyl 3-[(4-aminophenyl)methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-aminophenyl)methyl]cyclobutane-1-carboxylate
PubChem CID59464168
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Nameethyl 3-[(4-aminophenyl)methyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(Cc2ccc(N)cc2)C1
InChIInChI=1S/C14H19NO2/c1-2-17-14(16)12-8-11(9-12)7-10-3-5-13(15)6-4-10/h3-6,11-12H,2,7-9,15H2,1H3
InChIKeyXNWGOUJAXCWZMA-UHFFFAOYSA-N
XLogP2.40
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[2-(4-aminophenyl)ethyl]piperidine-4-carboxylate
CID 22668702
ethyl 5-benzyl-1-methylpiperidine-3-carboxylate
CID 66614658
ethyl 4-[[2-(4-aminophenyl)acetyl]amino]cyclohexane-1-carboxylate
CID 119738178
diethyl 5-aminocyclohexane-1,3-dicarboxylate
CID 117273182
ethyl 3-[4-(2-hydroxyethyl)phenyl]cyclobutane-1-carboxylate
CID 142526891
ethyl 3-(phenylmethoxycarbonylaminomethyl)cyclobutane-1-carboxylate
CID 121454489
1-O-tert-butyl 2-O-ethyl (2R,4S)-4-[(4-aminophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 10959394
ethyl 3-[(4-methoxyphenyl)methoxy]cyclobutane-1-carboxylate
CID 118050829
(2-ethoxy-2-oxoethyl) 3-(4-aminophenyl)propanoate
CID 61314877
ethyl (1S,5R)-bicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
CID 159150821
ethyl 3-fluorocyclobutane-1-carboxylate
CID 83853922
ethyl 3,4-difluorocyclopentane-1-carboxylate
CID 155893125

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-aminophenyl)methyl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 3-[(4-aminophenyl)methyl]cyclobutane-1-carboxylate (CID 59464168) is ethyl 3-[(4-aminophenyl)methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 3-[(4-aminophenyl)methyl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 3-[(4-aminophenyl)methyl]cyclobutane-1-carboxylate is CCOC(=O)C1CC(Cc2ccc(N)cc2)C1.
What is the InChIKey of ethyl 3-[(4-aminophenyl)methyl]cyclobutane-1-carboxylate?
The InChIKey is XNWGOUJAXCWZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-2-17-14(16)12-8-11(9-12)7-10-3-5-13(15)6-4-10/h3-6,11-12H,2,7-9,15H2,1H3.
What are the key properties of ethyl 3-[(4-aminophenyl)methyl]cyclobutane-1-carboxylate?
ethyl 3-[(4-aminophenyl)methyl]cyclobutane-1-carboxylate has a molecular weight of 233.31 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-aminophenyl)methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 59464168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).