tert-butyl 3-[1-(4-chlorophenyl)ethyl-methylamino]propanoate

C16H24ClNO2 — CID 115590823

IUPACtert-butyl 3-[1-(4-chlorophenyl)ethyl-methylamino]propanoate
SMILESCC(c1ccc(Cl)cc1)N(C)CCC(=O)OC(C)(C)C
InChIInChI=1S/C16H24ClNO2/c1-12(13-6-8-14(17)9-7-13)18(5)11-10-15(19)20-16(2,3)4/h6-9,12H,10-11H2,1-5H3
InChIKeySTEQYRMYRUUMLH-UHFFFAOYSA-N
MW297.83 g/mol
LogP4.06
Rot. Bonds5

About tert-butyl 3-[1-(4-chlorophenyl)ethyl-methylamino]propanoate

tert-butyl 3-[1-(4-chlorophenyl)ethyl-methylamino]propanoate (PubChem CID 115590823) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is tert-butyl 3-[1-(4-chlorophenyl)ethyl-methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[1-(4-chlorophenyl)ethyl-methylamino]propanoate
PubChem CID115590823
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Nametert-butyl 3-[1-(4-chlorophenyl)ethyl-methylamino]propanoate
SMILESCC(c1ccc(Cl)cc1)N(C)CCC(=O)OC(C)(C)C
InChIInChI=1S/C16H24ClNO2/c1-12(13-6-8-14(17)9-7-13)18(5)11-10-15(19)20-16(2,3)4/h6-9,12H,10-11H2,1-5H3
InChIKeySTEQYRMYRUUMLH-UHFFFAOYSA-N
XLogP4.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-chlorophenyl)ethyl-methylamino]-4,4-dimethylpentan-3-ol
CID 55142601
N-(2-bromoethyl)-1-(4-chlorophenyl)-N-methylethanamine
CID 62984148
tert-butyl 3-[methyl(4-methylpentan-2-yl)amino]propanoate
CID 115590841
tert-butyl 5-methyl-4-(4-methylphenyl)hexanoate
CID 58439497
N'-[1-(4-chlorophenyl)ethyl]-N'-methylpropane-1,3-diamine
CID 62980472
tert-butyl 2-(4-chlorophenyl)propanoate
CID 22592402
methyl 2-[1-(4-chlorophenyl)ethyl-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 114242230
N-[2-(2-aminoethoxy)ethyl]-1-(4-chlorophenyl)-N-methylethanamine
CID 79479688
3-[1-(4-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal
CID 55140473
tert-butyl 2-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl-methylamino]acetate
CID 87090981
sodium 2-(4-chlorophenyl)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 69223000
tert-butyl 7-(3,5-dichlorophenyl)-4-methyl-7-oxoheptanoate
CID 164971192

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(4-chlorophenyl)ethyl-methylamino]propanoate?
The IUPAC name of tert-butyl 3-[1-(4-chlorophenyl)ethyl-methylamino]propanoate (CID 115590823) is tert-butyl 3-[1-(4-chlorophenyl)ethyl-methylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[1-(4-chlorophenyl)ethyl-methylamino]propanoate?
The canonical SMILES for tert-butyl 3-[1-(4-chlorophenyl)ethyl-methylamino]propanoate is CC(c1ccc(Cl)cc1)N(C)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[1-(4-chlorophenyl)ethyl-methylamino]propanoate?
The InChIKey is STEQYRMYRUUMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2/c1-12(13-6-8-14(17)9-7-13)18(5)11-10-15(19)20-16(2,3)4/h6-9,12H,10-11H2,1-5H3.
What are the key properties of tert-butyl 3-[1-(4-chlorophenyl)ethyl-methylamino]propanoate?
tert-butyl 3-[1-(4-chlorophenyl)ethyl-methylamino]propanoate has a molecular weight of 297.83 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(4-chlorophenyl)ethyl-methylamino]propanoate is sourced from PubChem (CID 115590823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).