methyl 2-[1-(2,5-dichlorophenyl)ethylamino]-4-methylpentanoate

C15H21Cl2NO2 — CID 43688973

IUPACmethyl 2-[1-(2,5-dichlorophenyl)ethylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(C)c1cc(Cl)ccc1Cl
InChIInChI=1S/C15H21Cl2NO2/c1-9(2)7-14(15(19)20-4)18-10(3)12-8-11(16)5-6-13(12)17/h5-6,8-10,14,18H,7H2,1-4H3
InChIKeyDUHWGAORQYHQNQ-UHFFFAOYSA-N
MW318.24 g/mol
LogP4.23
Rot. Bonds6

About methyl 2-[1-(2,5-dichlorophenyl)ethylamino]-4-methylpentanoate

methyl 2-[1-(2,5-dichlorophenyl)ethylamino]-4-methylpentanoate (PubChem CID 43688973) has the molecular formula C15H21Cl2NO2 and a molecular weight of 318.24 g/mol. Its IUPAC name is methyl 2-[1-(2,5-dichlorophenyl)ethylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[1-(2,5-dichlorophenyl)ethylamino]-4-methylpentanoate
PubChem CID43688973
Molecular FormulaC15H21Cl2NO2
Molecular Weight318.24 g/mol
Exact Mass317.09
IUPAC Namemethyl 2-[1-(2,5-dichlorophenyl)ethylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(C)c1cc(Cl)ccc1Cl
InChIInChI=1S/C15H21Cl2NO2/c1-9(2)7-14(15(19)20-4)18-10(3)12-8-11(16)5-6-13(12)17/h5-6,8-10,14,18H,7H2,1-4H3
InChIKeyDUHWGAORQYHQNQ-UHFFFAOYSA-N
XLogP4.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 54.23
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-[1-(2,4-dimethylphenyl)ethylamino]-4-methylpentanoate
CID 43689048
methyl (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoate
CID 7324378
2-[1-(2,5-dichlorophenyl)ethylamino]-N-(2-methylpropyl)propanamide
CID 115597077
methyl (2S)-2-[[2-(4-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoate
CID 57259362
methyl 2-amino-2-(2,5-dichlorophenyl)acetate;hydrochloride
CID 162344729
2-amino-N-[1-(2,5-dichlorophenyl)ethyl]-3-methoxypropanamide
CID 120985367
methyl 2-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentanoate
CID 103275372
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylpentanoate
CID 43404937
methyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate
CID 43230599
methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate
CID 43230623
methyl 4-methyl-2-[1-(5-methylfuran-2-yl)ethylamino]pentanoate
CID 43689060

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2,5-dichlorophenyl)ethylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[1-(2,5-dichlorophenyl)ethylamino]-4-methylpentanoate (CID 43688973) is methyl 2-[1-(2,5-dichlorophenyl)ethylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[1-(2,5-dichlorophenyl)ethylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[1-(2,5-dichlorophenyl)ethylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(C)c1cc(Cl)ccc1Cl.
What is the InChIKey of methyl 2-[1-(2,5-dichlorophenyl)ethylamino]-4-methylpentanoate?
The InChIKey is DUHWGAORQYHQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2NO2/c1-9(2)7-14(15(19)20-4)18-10(3)12-8-11(16)5-6-13(12)17/h5-6,8-10,14,18H,7H2,1-4H3.
What are the key properties of methyl 2-[1-(2,5-dichlorophenyl)ethylamino]-4-methylpentanoate?
methyl 2-[1-(2,5-dichlorophenyl)ethylamino]-4-methylpentanoate has a molecular weight of 318.24 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2,5-dichlorophenyl)ethylamino]-4-methylpentanoate is sourced from PubChem (CID 43688973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).