methyl 6-(3-aminobutyl)-2,3-dichlorobenzoate

C12H15Cl2NO2 — CID 15731531

IUPACmethyl 6-(3-aminobutyl)-2,3-dichlorobenzoate
SMILESCOC(=O)c1c(CCC(C)N)ccc(Cl)c1Cl
InChIInChI=1S/C12H15Cl2NO2/c1-7(15)3-4-8-5-6-9(13)11(14)10(8)12(16)17-2/h5-7H,3-4,15H2,1-2H3
InChIKeyNHMTVJOEICYSPQ-UHFFFAOYSA-N
MW276.16 g/mol
LogP3.06
Rot. Bonds4

About methyl 6-(3-aminobutyl)-2,3-dichlorobenzoate

methyl 6-(3-aminobutyl)-2,3-dichlorobenzoate (PubChem CID 15731531) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is methyl 6-(3-aminobutyl)-2,3-dichlorobenzoate.

Molecular Properties

Compound Namemethyl 6-(3-aminobutyl)-2,3-dichlorobenzoate
PubChem CID15731531
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Namemethyl 6-(3-aminobutyl)-2,3-dichlorobenzoate
SMILESCOC(=O)c1c(CCC(C)N)ccc(Cl)c1Cl
InChIInChI=1S/C12H15Cl2NO2/c1-7(15)3-4-8-5-6-9(13)11(14)10(8)12(16)17-2/h5-7H,3-4,15H2,1-2H3
InChIKeyNHMTVJOEICYSPQ-UHFFFAOYSA-N
XLogP3.06
TPSA52.32 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 ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-aminobutyl)-2,3-dichlorobenzoate?
The IUPAC name of methyl 6-(3-aminobutyl)-2,3-dichlorobenzoate (CID 15731531) is methyl 6-(3-aminobutyl)-2,3-dichlorobenzoate.
What is the SMILES notation for methyl 6-(3-aminobutyl)-2,3-dichlorobenzoate?
The canonical SMILES for methyl 6-(3-aminobutyl)-2,3-dichlorobenzoate is COC(=O)c1c(CCC(C)N)ccc(Cl)c1Cl.
What is the InChIKey of methyl 6-(3-aminobutyl)-2,3-dichlorobenzoate?
The InChIKey is NHMTVJOEICYSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2/c1-7(15)3-4-8-5-6-9(13)11(14)10(8)12(16)17-2/h5-7H,3-4,15H2,1-2H3.
What are the key properties of methyl 6-(3-aminobutyl)-2,3-dichlorobenzoate?
methyl 6-(3-aminobutyl)-2,3-dichlorobenzoate has a molecular weight of 276.16 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-aminobutyl)-2,3-dichlorobenzoate is sourced from PubChem (CID 15731531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).