methyl 3,5-dibromo-2-[1-(1-methylcyclopropyl)ethylamino]benzoate

C14H17Br2NO2 — CID 63452066

IUPACmethyl 3,5-dibromo-2-[1-(1-methylcyclopropyl)ethylamino]benzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NC(C)C1(C)CC1
InChIInChI=1S/C14H17Br2NO2/c1-8(14(2)4-5-14)17-12-10(13(18)19-3)6-9(15)7-11(12)16/h6-8,17H,4-5H2,1-3H3
InChIKeyDRSOGCUUKQHEGT-UHFFFAOYSA-N
MW391.10 g/mol
LogP4.60
Rot. Bonds4

About methyl 3,5-dibromo-2-[1-(1-methylcyclopropyl)ethylamino]benzoate

methyl 3,5-dibromo-2-[1-(1-methylcyclopropyl)ethylamino]benzoate (PubChem CID 63452066) has the molecular formula C14H17Br2NO2 and a molecular weight of 391.10 g/mol. Its IUPAC name is methyl 3,5-dibromo-2-[1-(1-methylcyclopropyl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 3,5-dibromo-2-[1-(1-methylcyclopropyl)ethylamino]benzoate
PubChem CID63452066
Molecular FormulaC14H17Br2NO2
Molecular Weight391.10 g/mol
Exact Mass388.96
IUPAC Namemethyl 3,5-dibromo-2-[1-(1-methylcyclopropyl)ethylamino]benzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NC(C)C1(C)CC1
InChIInChI=1S/C14H17Br2NO2/c1-8(14(2)4-5-14)17-12-10(13(18)19-3)6-9(15)7-11(12)16/h6-8,17H,4-5H2,1-3H3
InChIKeyDRSOGCUUKQHEGT-UHFFFAOYSA-N
XLogP4.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.10
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3,5-dibromo-2-(1-cyclopropylethylamino)benzoate
CID 63451581
methyl 3,5-dibromo-2-(heptan-4-ylamino)benzoate
CID 63451582
methyl 3,5-dibromo-2-[1-(5-bromofuran-2-yl)ethylamino]benzoate
CID 104652809
methyl 3,5-dibromo-2-[1-(5-bromothiophen-2-yl)ethylamino]benzoate
CID 63451797
methyl 2-[(3-aminooxolane-3-carbonyl)amino]-3,5-dibromobenzoate
CID 64892746
methyl 2-(3-aminobutanoylamino)-3,5-dibromobenzoate
CID 54863064
methyl 3,5-dibromo-2-(cyclooctylamino)benzoate
CID 63451936
methyl 2-[2-(azetidin-3-yl)propanoylamino]-3,5-dibromobenzoate
CID 116676063
methyl 3,5-dibromo-2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate
CID 81412150
methyl 3,5-dibromo-2-(hexylamino)benzoate
CID 63451536
methyl 5-bromo-2-hydroxy-3-iodobenzoate
CID 3613951
methyl 3,5-dibromo-2-(pyrrolidin-3-ylamino)benzoate
CID 79731064

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dibromo-2-[1-(1-methylcyclopropyl)ethylamino]benzoate?
The IUPAC name of methyl 3,5-dibromo-2-[1-(1-methylcyclopropyl)ethylamino]benzoate (CID 63452066) is methyl 3,5-dibromo-2-[1-(1-methylcyclopropyl)ethylamino]benzoate.
What is the SMILES notation for methyl 3,5-dibromo-2-[1-(1-methylcyclopropyl)ethylamino]benzoate?
The canonical SMILES for methyl 3,5-dibromo-2-[1-(1-methylcyclopropyl)ethylamino]benzoate is COC(=O)c1cc(Br)cc(Br)c1NC(C)C1(C)CC1.
What is the InChIKey of methyl 3,5-dibromo-2-[1-(1-methylcyclopropyl)ethylamino]benzoate?
The InChIKey is DRSOGCUUKQHEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NO2/c1-8(14(2)4-5-14)17-12-10(13(18)19-3)6-9(15)7-11(12)16/h6-8,17H,4-5H2,1-3H3.
What are the key properties of methyl 3,5-dibromo-2-[1-(1-methylcyclopropyl)ethylamino]benzoate?
methyl 3,5-dibromo-2-[1-(1-methylcyclopropyl)ethylamino]benzoate has a molecular weight of 391.10 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dibromo-2-[1-(1-methylcyclopropyl)ethylamino]benzoate is sourced from PubChem (CID 63452066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).