ethyl 2-[(4-aminophenyl)methyl]-3-methylbutanoate

C14H21NO2 — CID 18618680

IUPACethyl 2-[(4-aminophenyl)methyl]-3-methylbutanoate
SMILESCCOC(=O)C(Cc1ccc(N)cc1)C(C)C
InChIInChI=1S/C14H21NO2/c1-4-17-14(16)13(10(2)3)9-11-5-7-12(15)8-6-11/h5-8,10,13H,4,9,15H2,1-3H3
InChIKeyGNPOBNVRTSTPDC-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.65
Rot. Bonds5

About ethyl 2-[(4-aminophenyl)methyl]-3-methylbutanoate

ethyl 2-[(4-aminophenyl)methyl]-3-methylbutanoate (PubChem CID 18618680) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is ethyl 2-[(4-aminophenyl)methyl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(4-aminophenyl)methyl]-3-methylbutanoate
PubChem CID18618680
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameethyl 2-[(4-aminophenyl)methyl]-3-methylbutanoate
SMILESCCOC(=O)C(Cc1ccc(N)cc1)C(C)C
InChIInChI=1S/C14H21NO2/c1-4-17-14(16)13(10(2)3)9-11-5-7-12(15)8-6-11/h5-8,10,13H,4,9,15H2,1-3H3
InChIKeyGNPOBNVRTSTPDC-UHFFFAOYSA-N
XLogP2.65
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.65
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-aminophenyl)methyl]-3-methylbutanoate?
The IUPAC name of ethyl 2-[(4-aminophenyl)methyl]-3-methylbutanoate (CID 18618680) is ethyl 2-[(4-aminophenyl)methyl]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[(4-aminophenyl)methyl]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[(4-aminophenyl)methyl]-3-methylbutanoate is CCOC(=O)C(Cc1ccc(N)cc1)C(C)C.
What is the InChIKey of ethyl 2-[(4-aminophenyl)methyl]-3-methylbutanoate?
The InChIKey is GNPOBNVRTSTPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-17-14(16)13(10(2)3)9-11-5-7-12(15)8-6-11/h5-8,10,13H,4,9,15H2,1-3H3.
What are the key properties of ethyl 2-[(4-aminophenyl)methyl]-3-methylbutanoate?
ethyl 2-[(4-aminophenyl)methyl]-3-methylbutanoate has a molecular weight of 235.33 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-aminophenyl)methyl]-3-methylbutanoate is sourced from PubChem (CID 18618680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).