methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate

C14H19Cl2NO2 — CID 43230623

IUPACmethyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H19Cl2NO2/c1-9(2)6-13(14(18)19-3)17-8-10-4-5-11(15)12(16)7-10/h4-5,7,9,13,17H,6,8H2,1-3H3
InChIKeyCSJJSDURWQJEBW-UHFFFAOYSA-N
MW304.22 g/mol
LogP3.67
Rot. Bonds6

About methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate

methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate (PubChem CID 43230623) has the molecular formula C14H19Cl2NO2 and a molecular weight of 304.22 g/mol. Its IUPAC name is methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate
PubChem CID43230623
Molecular FormulaC14H19Cl2NO2
Molecular Weight304.22 g/mol
Exact Mass303.08
IUPAC Namemethyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H19Cl2NO2/c1-9(2)6-13(14(18)19-3)17-8-10-4-5-11(15)12(16)7-10/h4-5,7,9,13,17H,6,8H2,1-3H3
InChIKeyCSJJSDURWQJEBW-UHFFFAOYSA-N
XLogP3.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate
CID 43230599
methyl (2S)-2-[(3,4-dichlorophenyl)methylamino]-3-methylbutanoate
CID 43386394
methyl 2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoate
CID 65315876
methyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate
CID 43231003
2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66528389
3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245759
methyl 2-[(3,5-difluorophenyl)methylamino]-4-methylpentanoate
CID 105403073
methyl 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-4-methylpentanoate
CID 79892167
2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 81145122
(2R)-2-[(4-bromo-3-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 122037439
methyl 2-[(3-cyanophenyl)methylamino]-4-methylpentanoate
CID 43231753
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylpentanoate
CID 43404937

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate (CID 43230623) is methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate?
The InChIKey is CSJJSDURWQJEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2/c1-9(2)6-13(14(18)19-3)17-8-10-4-5-11(15)12(16)7-10/h4-5,7,9,13,17H,6,8H2,1-3H3.
What are the key properties of methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate?
methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate has a molecular weight of 304.22 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate is sourced from PubChem (CID 43230623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).