methyl 2-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentanoate

C15H22ClNO2 — CID 103275372

IUPACmethyl 2-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCc1ccc(Cl)cc1C
InChIInChI=1S/C15H22ClNO2/c1-10(2)7-14(15(18)19-4)17-9-12-5-6-13(16)8-11(12)3/h5-6,8,10,14,17H,7,9H2,1-4H3
InChIKeyBJRILXDJYGNKRS-UHFFFAOYSA-N
MW283.80 g/mol
LogP3.33
Rot. Bonds6

About methyl 2-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentanoate

methyl 2-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentanoate (PubChem CID 103275372) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is methyl 2-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentanoate
PubChem CID103275372
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC Namemethyl 2-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCc1ccc(Cl)cc1C
InChIInChI=1S/C15H22ClNO2/c1-10(2)7-14(15(18)19-4)17-9-12-5-6-13(16)8-11(12)3/h5-6,8,10,14,17H,7,9H2,1-4H3
InChIKeyBJRILXDJYGNKRS-UHFFFAOYSA-N
XLogP3.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoate
CID 65315876
methyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate
CID 43230599
3-[(4-chloro-2-methylphenyl)methylamino]butanamide
CID 104854330
methyl 2-[(2-hydroxy-3-methylphenyl)methylamino]-4-methylpentanoate
CID 112606468
methyl (2S)-2-[[2-(4-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoate
CID 57259362
methyl 2-[[2-(4-chloro-2-methylphenyl)acetyl]amino]propanoate
CID 22104881
methyl 4-methyl-2-[(2,4,6-trimethylphenyl)methylamino]pentanoate
CID 43688936
methyl 2-[[2-(3-chloroanilino)-2-oxoethyl]amino]-4-methylpentanoate
CID 60692670
(2S)-2-[(4-chloro-2-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 120510824
2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245773
methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate
CID 43230623
2-[(4-chloro-2-methylphenyl)methylamino]propane-1,3-diol
CID 104854266

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentanoate (CID 103275372) is methyl 2-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NCc1ccc(Cl)cc1C.
What is the InChIKey of methyl 2-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentanoate?
The InChIKey is BJRILXDJYGNKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2/c1-10(2)7-14(15(18)19-4)17-9-12-5-6-13(16)8-11(12)3/h5-6,8,10,14,17H,7,9H2,1-4H3.
What are the key properties of methyl 2-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentanoate?
methyl 2-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentanoate has a molecular weight of 283.80 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentanoate is sourced from PubChem (CID 103275372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).