methyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate

C14H20ClNO2 — CID 43230599

IUPACmethyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO2/c1-10(2)8-13(14(17)18-3)16-9-11-4-6-12(15)7-5-11/h4-7,10,13,16H,8-9H2,1-3H3
InChIKeyWPTXBMALYWHSAT-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.02
Rot. Bonds6

About methyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate

methyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate (PubChem CID 43230599) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate
PubChem CID43230599
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Namemethyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO2/c1-10(2)8-13(14(17)18-3)16-9-11-4-6-12(15)7-5-11/h4-7,10,13,16H,8-9H2,1-3H3
InChIKeyWPTXBMALYWHSAT-UHFFFAOYSA-N
XLogP3.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate
CID 43230623
methyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate
CID 43231003
methyl 2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoate
CID 65315876
methyl 2-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentanoate
CID 103275372
methyl 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-4-methylpentanoate
CID 79892167
methyl 2-[3-(4-chlorophenoxy)propylamino]-4-methylpentanoate
CID 60694605
methyl 2-[(3,5-difluorophenyl)methylamino]-4-methylpentanoate
CID 105403073
methyl 2-[(5-chlorofuran-2-yl)methylamino]-4-methylpentanoate
CID 60780311
methyl (2R)-2-[[2-[2-(4-chlorophenyl)acetyl]oxyacetyl]amino]-4-methylpentanoate
CID 9229346
2-[(4-chlorophenyl)methylamino]-N-cyclohexyl-4-methylpentanamide
CID 132571850
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate
CID 2765031

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate (CID 43230599) is methyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NCc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate?
The InChIKey is WPTXBMALYWHSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-10(2)8-13(14(17)18-3)16-9-11-4-6-12(15)7-5-11/h4-7,10,13,16H,8-9H2,1-3H3.
What are the key properties of methyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate?
methyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate has a molecular weight of 269.77 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate is sourced from PubChem (CID 43230599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).