methyl 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzoate

C15H22BrNO2 — CID 102767003

IUPACmethyl 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzoate
SMILESCCCN(Cc1ccc(C(=O)OC)cc1Br)C(C)C
InChIInChI=1S/C15H22BrNO2/c1-5-8-17(11(2)3)10-13-7-6-12(9-14(13)16)15(18)19-4/h6-7,9,11H,5,8,10H2,1-4H3
InChIKeyCDSHHJSSPMTHBO-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.86
Rot. Bonds6

About methyl 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzoate

methyl 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzoate (PubChem CID 102767003) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is methyl 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzoate
PubChem CID102767003
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Namemethyl 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzoate
SMILESCCCN(Cc1ccc(C(=O)OC)cc1Br)C(C)C
InChIInChI=1S/C15H22BrNO2/c1-5-8-17(11(2)3)10-13-7-6-12(9-14(13)16)15(18)19-4/h6-7,9,11H,5,8,10H2,1-4H3
InChIKeyCDSHHJSSPMTHBO-UHFFFAOYSA-N
XLogP3.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-4-[[butan-2-yl(butyl)amino]methyl]benzoate
CID 102767391
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-[[propan-2-yl(propyl)amino]methyl]benzohydrazide
CID 102774520
3-bromo-4-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzohydrazide
CID 102774748
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
methyl 4-[[(2-amino-2-oxoethyl)-butylamino]methyl]-3-bromobenzoate
CID 102767418
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
methyl 3-bromo-4-(2-methylpropylsulfonylmethyl)benzoate
CID 102766352

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzoate (CID 102767003) is methyl 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzoate is CCCN(Cc1ccc(C(=O)OC)cc1Br)C(C)C.
What is the InChIKey of methyl 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzoate?
The InChIKey is CDSHHJSSPMTHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-5-8-17(11(2)3)10-13-7-6-12(9-14(13)16)15(18)19-4/h6-7,9,11H,5,8,10H2,1-4H3.
What are the key properties of methyl 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzoate?
methyl 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzoate has a molecular weight of 328.25 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzoate is sourced from PubChem (CID 102767003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).