ethyl 2-(2-amino-3-chlorophenyl)butanoate

C12H16ClNO2 — CID 106988100

IUPACethyl 2-(2-amino-3-chlorophenyl)butanoate
SMILESCCOC(=O)C(CC)c1cccc(Cl)c1N
InChIInChI=1S/C12H16ClNO2/c1-3-8(12(15)16-4-2)9-6-5-7-10(13)11(9)14/h5-8H,3-4,14H2,1-2H3
InChIKeyPRDUUVRNPIVCOO-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.98
Rot. Bonds4

About ethyl 2-(2-amino-3-chlorophenyl)butanoate

ethyl 2-(2-amino-3-chlorophenyl)butanoate (PubChem CID 106988100) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is ethyl 2-(2-amino-3-chlorophenyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(2-amino-3-chlorophenyl)butanoate
PubChem CID106988100
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Nameethyl 2-(2-amino-3-chlorophenyl)butanoate
SMILESCCOC(=O)C(CC)c1cccc(Cl)c1N
InChIInChI=1S/C12H16ClNO2/c1-3-8(12(15)16-4-2)9-6-5-7-10(13)11(9)14/h5-8H,3-4,14H2,1-2H3
InChIKeyPRDUUVRNPIVCOO-UHFFFAOYSA-N
XLogP2.98
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.98
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 2-(2-aminophenyl)butanoate
CID 106988097
ethyl 2-(2-chlorophenyl)hexanoate
CID 142202893
2-(2-amino-3-chlorophenyl)-3-ethylpentanoic acid
CID 106987514
ethyl 2-(2-chlorophenyl)-3-phenylpropanoate
CID 169227908
ethyl 2-(3-bromo-2-fluorophenyl)butanoate
CID 106646487
ethyl 2-(3-chloro-2-hydroxyphenyl)-2-hydroxyacetate
CID 117333177
diethyl 2-(3-chloro-2-fluorophenyl)propanedioate
CID 86045257
(3R)-3-amino-3-(2-amino-3-chlorophenyl)propanoic acid
CID 130609315
ethyl 2-(2-amino-3-methylphenyl)octanoate
CID 106987977
2-(2-amino-3-chlorophenyl)-5,5-dimethylhexanoic acid
CID 106987495
methyl 2-(2-amino-3-chlorophenyl)-3-cyclopentylpropanoate
CID 106987579
triethyl 2-(2-chlorophenyl)ethane-1,1,2-tricarboxylate
CID 102417450

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-3-chlorophenyl)butanoate?
The IUPAC name of ethyl 2-(2-amino-3-chlorophenyl)butanoate (CID 106988100) is ethyl 2-(2-amino-3-chlorophenyl)butanoate.
What is the SMILES notation for ethyl 2-(2-amino-3-chlorophenyl)butanoate?
The canonical SMILES for ethyl 2-(2-amino-3-chlorophenyl)butanoate is CCOC(=O)C(CC)c1cccc(Cl)c1N.
What is the InChIKey of ethyl 2-(2-amino-3-chlorophenyl)butanoate?
The InChIKey is PRDUUVRNPIVCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-3-8(12(15)16-4-2)9-6-5-7-10(13)11(9)14/h5-8H,3-4,14H2,1-2H3.
What are the key properties of ethyl 2-(2-amino-3-chlorophenyl)butanoate?
ethyl 2-(2-amino-3-chlorophenyl)butanoate has a molecular weight of 241.72 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-3-chlorophenyl)butanoate is sourced from PubChem (CID 106988100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).