methyl 3,5-dibromo-2-(heptan-4-ylamino)benzoate

C15H21Br2NO2 — CID 63451582

IUPACmethyl 3,5-dibromo-2-(heptan-4-ylamino)benzoate
SMILESCCCC(CCC)Nc1c(Br)cc(Br)cc1C(=O)OC
InChIInChI=1S/C15H21Br2NO2/c1-4-6-11(7-5-2)18-14-12(15(19)20-3)8-10(16)9-13(14)17/h8-9,11,18H,4-7H2,1-3H3
InChIKeyVEMKXPQWAREAAU-UHFFFAOYSA-N
MW407.15 g/mol
LogP5.38
Rot. Bonds7

About methyl 3,5-dibromo-2-(heptan-4-ylamino)benzoate

methyl 3,5-dibromo-2-(heptan-4-ylamino)benzoate (PubChem CID 63451582) has the molecular formula C15H21Br2NO2 and a molecular weight of 407.15 g/mol. Its IUPAC name is methyl 3,5-dibromo-2-(heptan-4-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 3,5-dibromo-2-(heptan-4-ylamino)benzoate
PubChem CID63451582
Molecular FormulaC15H21Br2NO2
Molecular Weight407.15 g/mol
Exact Mass404.99
IUPAC Namemethyl 3,5-dibromo-2-(heptan-4-ylamino)benzoate
SMILESCCCC(CCC)Nc1c(Br)cc(Br)cc1C(=O)OC
InChIInChI=1S/C15H21Br2NO2/c1-4-6-11(7-5-2)18-14-12(15(19)20-3)8-10(16)9-13(14)17/h8-9,11,18H,4-7H2,1-3H3
InChIKeyVEMKXPQWAREAAU-UHFFFAOYSA-N
XLogP5.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.15
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3,5-dibromo-2-(hexylamino)benzoate
CID 63451536
methyl 3,5-dibromo-2-(1-cyclopropylethylamino)benzoate
CID 63451581
methyl 3,5-dibromo-2-[1-(1-methylcyclopropyl)ethylamino]benzoate
CID 63452066
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 3,5-dibromo-2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate
CID 81412150
methyl 2-(3-aminobutanoylamino)-3,5-dibromobenzoate
CID 54863064
methyl 5-amino-3-chloro-2-(octan-4-ylamino)benzoate
CID 106028412
methyl 3,5-dibromo-2-(3-methylsulfanylpropylamino)benzoate
CID 63452023
methyl 3,5-dibromo-2-(2-hydroxyethoxycarbonylamino)benzoate
CID 79345517
methyl 3,5-dibromo-2-[(3-ethylcyclopentyl)amino]benzoate
CID 64501332
methyl 3,5-dibromo-2-(cyclooctylamino)benzoate
CID 63451936

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dibromo-2-(heptan-4-ylamino)benzoate?
The IUPAC name of methyl 3,5-dibromo-2-(heptan-4-ylamino)benzoate (CID 63451582) is methyl 3,5-dibromo-2-(heptan-4-ylamino)benzoate.
What is the SMILES notation for methyl 3,5-dibromo-2-(heptan-4-ylamino)benzoate?
The canonical SMILES for methyl 3,5-dibromo-2-(heptan-4-ylamino)benzoate is CCCC(CCC)Nc1c(Br)cc(Br)cc1C(=O)OC.
What is the InChIKey of methyl 3,5-dibromo-2-(heptan-4-ylamino)benzoate?
The InChIKey is VEMKXPQWAREAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br2NO2/c1-4-6-11(7-5-2)18-14-12(15(19)20-3)8-10(16)9-13(14)17/h8-9,11,18H,4-7H2,1-3H3.
What are the key properties of methyl 3,5-dibromo-2-(heptan-4-ylamino)benzoate?
methyl 3,5-dibromo-2-(heptan-4-ylamino)benzoate has a molecular weight of 407.15 g/mol, XLogP of 5.38, 7 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-(heptan-4-ylamino)benzoate is sourced from PubChem (CID 63451582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).