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

C13H18ClNO2 — CID 60788391

IUPACethyl 2-(3-chlorophenyl)-2-(methylamino)butanoate
SMILESCCOC(=O)C(CC)(NC)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2/c1-4-13(15-3,12(16)17-5-2)10-7-6-8-11(14)9-10/h6-9,15H,4-5H2,1-3H3
InChIKeyNCCOCDKJISHDGR-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.73
Rot. Bonds5

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

ethyl 2-(3-chlorophenyl)-2-(methylamino)butanoate (PubChem CID 60788391) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is ethyl 2-(3-chlorophenyl)-2-(methylamino)butanoate.

Molecular Properties

Compound Nameethyl 2-(3-chlorophenyl)-2-(methylamino)butanoate
PubChem CID60788391
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Nameethyl 2-(3-chlorophenyl)-2-(methylamino)butanoate
SMILESCCOC(=O)C(CC)(NC)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2/c1-4-13(15-3,12(16)17-5-2)10-7-6-8-11(14)9-10/h6-9,15H,4-5H2,1-3H3
InChIKeyNCCOCDKJISHDGR-UHFFFAOYSA-N
XLogP2.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(3-chlorophenyl)-2-(ethylamino)butanoate
CID 60788385
ethyl 2-(3-chlorophenyl)-2-(prop-2-ynylamino)butanoate
CID 62364965
2-(3-chlorophenyl)-2-(methylamino)butanoic acid
CID 43753632
2-(3-chlorophenyl)-2-(ethylamino)butanamide
CID 60786890
ethyl 2-(3-chlorophenyl)-2,3-dimethylbutanoate
CID 117047944
ethyl 2-anilino-2-(3-chlorophenyl)propanoate
CID 60992307
ethyl 5-amino-2-(3-chlorophenyl)-2-methylpentanoate
CID 117049814
2-(3-chlorophenyl)-2-(propylamino)butanoic acid
CID 43754042
2-(3-chlorophenyl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid
CID 103974959
3-amino-3-(3-chlorophenyl)pentanoic acid
CID 64665989
2-(butan-2-ylamino)-2-(3-chlorophenyl)butanoic acid
CID 61024537
2-(3-chlorophenyl)-2-(cycloheptylamino)butanamide
CID 60998078

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chlorophenyl)-2-(methylamino)butanoate?
The IUPAC name of ethyl 2-(3-chlorophenyl)-2-(methylamino)butanoate (CID 60788391) is ethyl 2-(3-chlorophenyl)-2-(methylamino)butanoate.
What is the SMILES notation for ethyl 2-(3-chlorophenyl)-2-(methylamino)butanoate?
The canonical SMILES for ethyl 2-(3-chlorophenyl)-2-(methylamino)butanoate is CCOC(=O)C(CC)(NC)c1cccc(Cl)c1.
What is the InChIKey of ethyl 2-(3-chlorophenyl)-2-(methylamino)butanoate?
The InChIKey is NCCOCDKJISHDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-4-13(15-3,12(16)17-5-2)10-7-6-8-11(14)9-10/h6-9,15H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(3-chlorophenyl)-2-(methylamino)butanoate?
ethyl 2-(3-chlorophenyl)-2-(methylamino)butanoate has a molecular weight of 255.75 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chlorophenyl)-2-(methylamino)butanoate is sourced from PubChem (CID 60788391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).