methyl 3,5-dibromo-2-(hexylamino)benzoate

C14H19Br2NO2 — CID 63451536

IUPACmethyl 3,5-dibromo-2-(hexylamino)benzoate
SMILESCCCCCCNc1c(Br)cc(Br)cc1C(=O)OC
InChIInChI=1S/C14H19Br2NO2/c1-3-4-5-6-7-17-13-11(14(18)19-2)8-10(15)9-12(13)16/h8-9,17H,3-7H2,1-2H3
InChIKeyYNRBNSHWHWRQDV-UHFFFAOYSA-N
MW393.12 g/mol
LogP4.99
Rot. Bonds7

About methyl 3,5-dibromo-2-(hexylamino)benzoate

methyl 3,5-dibromo-2-(hexylamino)benzoate (PubChem CID 63451536) has the molecular formula C14H19Br2NO2 and a molecular weight of 393.12 g/mol. Its IUPAC name is methyl 3,5-dibromo-2-(hexylamino)benzoate.

Molecular Properties

Compound Namemethyl 3,5-dibromo-2-(hexylamino)benzoate
PubChem CID63451536
Molecular FormulaC14H19Br2NO2
Molecular Weight393.12 g/mol
Exact Mass390.98
IUPAC Namemethyl 3,5-dibromo-2-(hexylamino)benzoate
SMILESCCCCCCNc1c(Br)cc(Br)cc1C(=O)OC
InChIInChI=1S/C14H19Br2NO2/c1-3-4-5-6-7-17-13-11(14(18)19-2)8-10(15)9-12(13)16/h8-9,17H,3-7H2,1-2H3
InChIKeyYNRBNSHWHWRQDV-UHFFFAOYSA-N
XLogP4.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.12
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3,5-dibromo-2-(3-methylsulfanylpropylamino)benzoate
CID 63452023
methyl 3,5-dibromo-2-(heptan-4-ylamino)benzoate
CID 63451582
methyl 3,5-dibromo-2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate
CID 81412150
methyl 3,5-dibromo-2-(cyclooctylamino)benzoate
CID 63451936
methyl 5-bromo-3-methoxy-2-pentylbenzoate
CID 46846009
methyl 3-bromo-2-(ethylamino)-5-methylbenzoate
CID 18802802
methyl 5-bromo-2-butyl-3-hydroxybenzoate
CID 46845882
methyl 3,5-dibromo-2-(furan-3-ylmethylamino)benzoate
CID 63450833
methyl 5-fluoro-2-(octylamino)benzoate
CID 43735445
methyl 3,5-dibromo-2-(2-hydroxyethoxycarbonylamino)benzoate
CID 79345517
methyl 3,5-dibromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzoate
CID 103569354
methyl 3-bromo-5-methyl-2-[4-(4-methylphenoxy)butylamino]benzoate
CID 18802854

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dibromo-2-(hexylamino)benzoate?
The IUPAC name of methyl 3,5-dibromo-2-(hexylamino)benzoate (CID 63451536) is methyl 3,5-dibromo-2-(hexylamino)benzoate.
What is the SMILES notation for methyl 3,5-dibromo-2-(hexylamino)benzoate?
The canonical SMILES for methyl 3,5-dibromo-2-(hexylamino)benzoate is CCCCCCNc1c(Br)cc(Br)cc1C(=O)OC.
What is the InChIKey of methyl 3,5-dibromo-2-(hexylamino)benzoate?
The InChIKey is YNRBNSHWHWRQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2NO2/c1-3-4-5-6-7-17-13-11(14(18)19-2)8-10(15)9-12(13)16/h8-9,17H,3-7H2,1-2H3.
What are the key properties of methyl 3,5-dibromo-2-(hexylamino)benzoate?
methyl 3,5-dibromo-2-(hexylamino)benzoate has a molecular weight of 393.12 g/mol, XLogP of 4.99, 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-(hexylamino)benzoate is sourced from PubChem (CID 63451536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).