tert-butyl 2-[(4-chlorophenyl)methyl-methylamino]propanoate

C15H22ClNO2 — CID 64689110

IUPACtert-butyl 2-[(4-chlorophenyl)methyl-methylamino]propanoate
SMILESCC(C(=O)OC(C)(C)C)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H22ClNO2/c1-11(14(18)19-15(2,3)4)17(5)10-12-6-8-13(16)9-7-12/h6-9,11H,10H2,1-5H3
InChIKeyODQYRYWOASUQEC-UHFFFAOYSA-N
MW283.80 g/mol
LogP3.50
Rot. Bonds4

About tert-butyl 2-[(4-chlorophenyl)methyl-methylamino]propanoate

tert-butyl 2-[(4-chlorophenyl)methyl-methylamino]propanoate (PubChem CID 64689110) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is tert-butyl 2-[(4-chlorophenyl)methyl-methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[(4-chlorophenyl)methyl-methylamino]propanoate
PubChem CID64689110
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC Nametert-butyl 2-[(4-chlorophenyl)methyl-methylamino]propanoate
SMILESCC(C(=O)OC(C)(C)C)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H22ClNO2/c1-11(14(18)19-15(2,3)4)17(5)10-12-6-8-13(16)9-7-12/h6-9,11H,10H2,1-5H3
InChIKeyODQYRYWOASUQEC-UHFFFAOYSA-N
XLogP3.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-[(4-chlorophenyl)methyl-methylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475
tert-butyl 2-(4-chlorophenyl)propanoate
CID 22592402
2-N-[(4-chlorophenyl)methyl]-2-N,2,3-trimethylbutane-1,2-diamine
CID 61414640
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832
methyl 2-[(4-bromophenyl)methyl-methylamino]propanoate
CID 60705767
tert-butyl (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoate
CID 80703086
tert-butyl N-[(4-chlorophenyl)methyl]-N-methylsulfonylcarbamate
CID 1484576
2-[(4-chlorophenyl)methyl-methylamino]-N-cyclopentylpropanamide
CID 17485820
tert-butyl 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoate
CID 66338330
tert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate
CID 166358344
4-[(4-chlorophenyl)methyl-methylamino]pentanehydrazide
CID 63578763
tert-butyl (2S)-2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]propanoate
CID 171790236

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-chlorophenyl)methyl-methylamino]propanoate?
The IUPAC name of tert-butyl 2-[(4-chlorophenyl)methyl-methylamino]propanoate (CID 64689110) is tert-butyl 2-[(4-chlorophenyl)methyl-methylamino]propanoate.
What is the SMILES notation for tert-butyl 2-[(4-chlorophenyl)methyl-methylamino]propanoate?
The canonical SMILES for tert-butyl 2-[(4-chlorophenyl)methyl-methylamino]propanoate is CC(C(=O)OC(C)(C)C)N(C)Cc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 2-[(4-chlorophenyl)methyl-methylamino]propanoate?
The InChIKey is ODQYRYWOASUQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2/c1-11(14(18)19-15(2,3)4)17(5)10-12-6-8-13(16)9-7-12/h6-9,11H,10H2,1-5H3.
What are the key properties of tert-butyl 2-[(4-chlorophenyl)methyl-methylamino]propanoate?
tert-butyl 2-[(4-chlorophenyl)methyl-methylamino]propanoate has a molecular weight of 283.80 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-chlorophenyl)methyl-methylamino]propanoate is sourced from PubChem (CID 64689110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).