methyl 3-bromo-4-[[butan-2-yl(butyl)amino]methyl]benzoate

C17H26BrNO2 — CID 102767391

IUPACmethyl 3-bromo-4-[[butan-2-yl(butyl)amino]methyl]benzoate
SMILESCCCCN(Cc1ccc(C(=O)OC)cc1Br)C(C)CC
InChIInChI=1S/C17H26BrNO2/c1-5-7-10-19(13(3)6-2)12-15-9-8-14(11-16(15)18)17(20)21-4/h8-9,11,13H,5-7,10,12H2,1-4H3
InChIKeyXOLOMDLRFYZPMT-UHFFFAOYSA-N
MW356.30 g/mol
LogP4.64
Rot. Bonds8

About methyl 3-bromo-4-[[butan-2-yl(butyl)amino]methyl]benzoate

methyl 3-bromo-4-[[butan-2-yl(butyl)amino]methyl]benzoate (PubChem CID 102767391) has the molecular formula C17H26BrNO2 and a molecular weight of 356.30 g/mol. Its IUPAC name is methyl 3-bromo-4-[[butan-2-yl(butyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[butan-2-yl(butyl)amino]methyl]benzoate
PubChem CID102767391
Molecular FormulaC17H26BrNO2
Molecular Weight356.30 g/mol
Exact Mass355.11
IUPAC Namemethyl 3-bromo-4-[[butan-2-yl(butyl)amino]methyl]benzoate
SMILESCCCCN(Cc1ccc(C(=O)OC)cc1Br)C(C)CC
InChIInChI=1S/C17H26BrNO2/c1-5-7-10-19(13(3)6-2)12-15-9-8-14(11-16(15)18)17(20)21-4/h8-9,11,13H,5-7,10,12H2,1-4H3
InChIKeyXOLOMDLRFYZPMT-UHFFFAOYSA-N
XLogP4.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzoate
CID 102767003
methyl 4-[[(2-amino-2-oxoethyl)-butylamino]methyl]-3-bromobenzoate
CID 102767418
methyl 3-bromo-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzoate
CID 102767386
methyl 3-bromo-4-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoate
CID 102767366
3-bromo-4-[[pentyl(propan-2-yl)amino]methyl]benzoic acid
CID 102767374
methyl 3-bromo-4-[[2-methoxyethyl(methyl)amino]methyl]benzoate
CID 102767151
methoxymethane;methyl 3-bromo-4-[[2-hydroxyethyl(methyl)amino]methyl]benzoate
CID 145134119
4-[[butan-2-yl(butyl)amino]methyl]-3-chlorobenzoic acid
CID 102669943
3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzohydrazide
CID 102774520
methyl 3-bromo-4-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate
CID 102766596
methyl 3-bromo-4-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate
CID 106916217
methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate
CID 102766410

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[butan-2-yl(butyl)amino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[butan-2-yl(butyl)amino]methyl]benzoate (CID 102767391) is methyl 3-bromo-4-[[butan-2-yl(butyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[butan-2-yl(butyl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[butan-2-yl(butyl)amino]methyl]benzoate is CCCCN(Cc1ccc(C(=O)OC)cc1Br)C(C)CC.
What is the InChIKey of methyl 3-bromo-4-[[butan-2-yl(butyl)amino]methyl]benzoate?
The InChIKey is XOLOMDLRFYZPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO2/c1-5-7-10-19(13(3)6-2)12-15-9-8-14(11-16(15)18)17(20)21-4/h8-9,11,13H,5-7,10,12H2,1-4H3.
What are the key properties of methyl 3-bromo-4-[[butan-2-yl(butyl)amino]methyl]benzoate?
methyl 3-bromo-4-[[butan-2-yl(butyl)amino]methyl]benzoate has a molecular weight of 356.30 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[butan-2-yl(butyl)amino]methyl]benzoate is sourced from PubChem (CID 102767391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).