butyl 3-amino-3-(2,4-dichlorophenyl)propanoate

C13H17Cl2NO2 — CID 23109963

IUPACbutyl 3-amino-3-(2,4-dichlorophenyl)propanoate
SMILESCCCCOC(=O)CC(N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2NO2/c1-2-3-6-18-13(17)8-12(16)10-5-4-9(14)7-11(10)15/h4-5,7,12H,2-3,6,8,16H2,1H3
InChIKeyFRORDWACEXJVSI-UHFFFAOYSA-N
MW290.19 g/mol
LogP3.73
Rot. Bonds6

About butyl 3-amino-3-(2,4-dichlorophenyl)propanoate

butyl 3-amino-3-(2,4-dichlorophenyl)propanoate (PubChem CID 23109963) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is butyl 3-amino-3-(2,4-dichlorophenyl)propanoate.

Molecular Properties

Compound Namebutyl 3-amino-3-(2,4-dichlorophenyl)propanoate
PubChem CID23109963
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Namebutyl 3-amino-3-(2,4-dichlorophenyl)propanoate
SMILESCCCCOC(=O)CC(N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2NO2/c1-2-3-6-18-13(17)8-12(16)10-5-4-9(14)7-11(10)15/h4-5,7,12H,2-3,6,8,16H2,1H3
InChIKeyFRORDWACEXJVSI-UHFFFAOYSA-N
XLogP3.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate
CID 104980074
butyl 2-(2,4-dichlorophenoxy)acetate
CID 7206
ethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride
CID 171202939
butyl 4-(4-chloro-2-fluorophenyl)-4-hydroxybutanoate
CID 114859603
(1S)-1-(2,4-dichlorophenyl)butan-1-amine;hydrochloride
CID 171232141
1-O-butyl 5-O-(4-chloro-2-methylphenyl) pentanedioate
CID 91708642
1-O-butyl 10-O-[2-(2,4-dichlorophenyl)ethyl] decanedioate
CID 91726151
ethyl (3S)-3-amino-3-[4-chloro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171227139
[1-(2,4-dichlorophenyl)-2-hydroxyhexyl] carbamate
CID 56596318
6-amino-6-(2,4-dichlorophenyl)hexanamide
CID 61271207
methyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)propanoate
CID 103694392
ethyl 4-chloro-4-(2,4-dichlorophenyl)butanoate
CID 82366891

Frequently Asked Questions

What is the IUPAC name of butyl 3-amino-3-(2,4-dichlorophenyl)propanoate?
The IUPAC name of butyl 3-amino-3-(2,4-dichlorophenyl)propanoate (CID 23109963) is butyl 3-amino-3-(2,4-dichlorophenyl)propanoate.
What is the SMILES notation for butyl 3-amino-3-(2,4-dichlorophenyl)propanoate?
The canonical SMILES for butyl 3-amino-3-(2,4-dichlorophenyl)propanoate is CCCCOC(=O)CC(N)c1ccc(Cl)cc1Cl.
What is the InChIKey of butyl 3-amino-3-(2,4-dichlorophenyl)propanoate?
The InChIKey is FRORDWACEXJVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-2-3-6-18-13(17)8-12(16)10-5-4-9(14)7-11(10)15/h4-5,7,12H,2-3,6,8,16H2,1H3.
What are the key properties of butyl 3-amino-3-(2,4-dichlorophenyl)propanoate?
butyl 3-amino-3-(2,4-dichlorophenyl)propanoate has a molecular weight of 290.19 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-amino-3-(2,4-dichlorophenyl)propanoate is sourced from PubChem (CID 23109963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).