methyl 3,5-dichloro-2-(2-methylpropylamino)benzoate

C12H15Cl2NO2 — CID 18803992

IUPACmethyl 3,5-dichloro-2-(2-methylpropylamino)benzoate
SMILESCOC(=O)c1cc(Cl)cc(Cl)c1NCC(C)C
InChIInChI=1S/C12H15Cl2NO2/c1-7(2)6-15-11-9(12(16)17-3)4-8(13)5-10(11)14/h4-5,7,15H,6H2,1-3H3
InChIKeyYNEGDHFCLZOUTM-UHFFFAOYSA-N
MW276.16 g/mol
LogP3.85
Rot. Bonds4

About methyl 3,5-dichloro-2-(2-methylpropylamino)benzoate

methyl 3,5-dichloro-2-(2-methylpropylamino)benzoate (PubChem CID 18803992) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is methyl 3,5-dichloro-2-(2-methylpropylamino)benzoate.

Molecular Properties

Compound Namemethyl 3,5-dichloro-2-(2-methylpropylamino)benzoate
PubChem CID18803992
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Namemethyl 3,5-dichloro-2-(2-methylpropylamino)benzoate
SMILESCOC(=O)c1cc(Cl)cc(Cl)c1NCC(C)C
InChIInChI=1S/C12H15Cl2NO2/c1-7(2)6-15-11-9(12(16)17-3)4-8(13)5-10(11)14/h4-5,7,15H,6H2,1-3H3
InChIKeyYNEGDHFCLZOUTM-UHFFFAOYSA-N
XLogP3.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3,5-dichloro-2-(2,4-dichloro-6-methoxycarbonylphenyl)benzoate
CID 2818076
3,5-dichloro-2-(3-methylbutylamino)benzoic acid
CID 18803925
methyl 5-chloro-2-fluoro-3-methylsulfanylbenzoate
CID 164892417
methyl 3-(2,6-dichloro-4-fluoroanilino)-2-methylpropanoate
CID 83079185
methyl 5-amino-2-(2-methylpropylamino)benzoate
CID 61312657
methyl 2-methoxy-4-(2-methylpropylamino)benzoate
CID 83295320
methyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate
CID 107195444
methyl 5-chloro-2-(2,2-dimethoxyethylamino)benzoate
CID 63685157
methyl 5-amino-3-chloro-2-[(1-methylcyclopropyl)methylamino]benzoate
CID 114101734
methyl 2-[[2-(aminomethyl)-3-methylbutyl]amino]-5-chlorobenzoate
CID 107441442
3,5-dichloro-2-[[2-methyl-3-(methylamino)propanoyl]amino]benzoic acid
CID 79202526
methyl 2-[(1S)-1-aminoethyl]-5-chloro-1-benzofuran-7-carboxylate
CID 164866482

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dichloro-2-(2-methylpropylamino)benzoate?
The IUPAC name of methyl 3,5-dichloro-2-(2-methylpropylamino)benzoate (CID 18803992) is methyl 3,5-dichloro-2-(2-methylpropylamino)benzoate.
What is the SMILES notation for methyl 3,5-dichloro-2-(2-methylpropylamino)benzoate?
The canonical SMILES for methyl 3,5-dichloro-2-(2-methylpropylamino)benzoate is COC(=O)c1cc(Cl)cc(Cl)c1NCC(C)C.
What is the InChIKey of methyl 3,5-dichloro-2-(2-methylpropylamino)benzoate?
The InChIKey is YNEGDHFCLZOUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2/c1-7(2)6-15-11-9(12(16)17-3)4-8(13)5-10(11)14/h4-5,7,15H,6H2,1-3H3.
What are the key properties of methyl 3,5-dichloro-2-(2-methylpropylamino)benzoate?
methyl 3,5-dichloro-2-(2-methylpropylamino)benzoate has a molecular weight of 276.16 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dichloro-2-(2-methylpropylamino)benzoate is sourced from PubChem (CID 18803992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).