tert-butyl 2-[(3-chlorophenyl)methyl-methylamino]acetate

C14H20ClNO2 — CID 123748358

IUPACtert-butyl 2-[(3-chlorophenyl)methyl-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)Cc1cccc(Cl)c1
InChIInChI=1S/C14H20ClNO2/c1-14(2,3)18-13(17)10-16(4)9-11-6-5-7-12(15)8-11/h5-8H,9-10H2,1-4H3
InChIKeyVRWSKVCKIBRVAS-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.11
Rot. Bonds4

About tert-butyl 2-[(3-chlorophenyl)methyl-methylamino]acetate

tert-butyl 2-[(3-chlorophenyl)methyl-methylamino]acetate (PubChem CID 123748358) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is tert-butyl 2-[(3-chlorophenyl)methyl-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3-chlorophenyl)methyl-methylamino]acetate
PubChem CID123748358
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Nametert-butyl 2-[(3-chlorophenyl)methyl-methylamino]acetate
SMILESCN(CC(=O)OC(C)(C)C)Cc1cccc(Cl)c1
InChIInChI=1S/C14H20ClNO2/c1-14(2,3)18-13(17)10-16(4)9-11-6-5-7-12(15)8-11/h5-8H,9-10H2,1-4H3
InChIKeyVRWSKVCKIBRVAS-UHFFFAOYSA-N
XLogP3.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-chlorophenyl)methyl-methylamino]propan-2-one
CID 60650818
tert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate
CID 78973307
1-[(3-chlorophenyl)methyl-methylamino]-3-methylbutan-2-one
CID 79395557
ethyl 4-[(3-chlorophenyl)methyl-methylamino]-3-oxobutanoate
CID 63898323
2-[(3-chlorophenyl)methyl-methylamino]-N,N-di(propan-2-yl)acetamide
CID 78790298
tert-butyl N-[(3-chlorophenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 25209043
N-(3-chlorophenyl)-2-[(3-chlorophenyl)methyl-methylamino]acetamide
CID 9251258
tert-butyl N-(2-aminoethyl)-N-[(3-chlorophenyl)methyl]carbamate
CID 25209338
methyl 2-[(3-chlorophenyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952814
hydrazinyl 3-[(3-chlorophenyl)methyl-methylamino]propanoate
CID 66337674
2-[(3-chlorophenyl)methyl-methylamino]-1-(2,5-difluorophenyl)ethanone
CID 60650523
N-tert-butyl-N'-[(3-chlorophenyl)methyl]-N'-methyl-2-methylidenepropane-1,3-diamine
CID 103069606

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-chlorophenyl)methyl-methylamino]acetate?
The IUPAC name of tert-butyl 2-[(3-chlorophenyl)methyl-methylamino]acetate (CID 123748358) is tert-butyl 2-[(3-chlorophenyl)methyl-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(3-chlorophenyl)methyl-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[(3-chlorophenyl)methyl-methylamino]acetate is CN(CC(=O)OC(C)(C)C)Cc1cccc(Cl)c1.
What is the InChIKey of tert-butyl 2-[(3-chlorophenyl)methyl-methylamino]acetate?
The InChIKey is VRWSKVCKIBRVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-14(2,3)18-13(17)10-16(4)9-11-6-5-7-12(15)8-11/h5-8H,9-10H2,1-4H3.
What are the key properties of tert-butyl 2-[(3-chlorophenyl)methyl-methylamino]acetate?
tert-butyl 2-[(3-chlorophenyl)methyl-methylamino]acetate has a molecular weight of 269.77 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-chlorophenyl)methyl-methylamino]acetate is sourced from PubChem (CID 123748358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).