methyl 3-bromo-4-[[cyclopropyl(2-methylpropyl)amino]methyl]benzoate

C16H22BrNO2 — CID 102767376

IUPACmethyl 3-bromo-4-[[cyclopropyl(2-methylpropyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(CC(C)C)C2CC2)c(Br)c1
InChIInChI=1S/C16H22BrNO2/c1-11(2)9-18(14-6-7-14)10-13-5-4-12(8-15(13)17)16(19)20-3/h4-5,8,11,14H,6-7,9-10H2,1-3H3
InChIKeyVENXUVHNCMBHID-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.86
Rot. Bonds6

About methyl 3-bromo-4-[[cyclopropyl(2-methylpropyl)amino]methyl]benzoate

methyl 3-bromo-4-[[cyclopropyl(2-methylpropyl)amino]methyl]benzoate (PubChem CID 102767376) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is methyl 3-bromo-4-[[cyclopropyl(2-methylpropyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[cyclopropyl(2-methylpropyl)amino]methyl]benzoate
PubChem CID102767376
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Namemethyl 3-bromo-4-[[cyclopropyl(2-methylpropyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(CC(C)C)C2CC2)c(Br)c1
InChIInChI=1S/C16H22BrNO2/c1-11(2)9-18(14-6-7-14)10-13-5-4-12(8-15(13)17)16(19)20-3/h4-5,8,11,14H,6-7,9-10H2,1-3H3
InChIKeyVENXUVHNCMBHID-UHFFFAOYSA-N
XLogP3.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzoate
CID 102767386
N-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-(2-methylpropyl)cyclopropanamine
CID 102770233
methyl 3-bromo-4-[[methyl(oxolan-3-yl)amino]methyl]benzoate
CID 102768022
methyl 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzoate
CID 102767003
methyl 3-bromo-4-[[cyclohexylmethyl(methyl)amino]methyl]benzoate
CID 102767216
methyl 3-bromo-4-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzoate
CID 102767577
N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-(2-methylpropyl)cyclopentanamine
CID 102771582
3-[[cyclopropyl(2-methylpropyl)amino]methyl]-4-fluorobenzohydrazide
CID 107458520
methyl 3-bromo-4-(2-methylpropylsulfonylmethyl)benzoate
CID 102766352
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 3-bromo-4-[[butan-2-yl(butyl)amino]methyl]benzoate
CID 102767391

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[cyclopropyl(2-methylpropyl)amino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[cyclopropyl(2-methylpropyl)amino]methyl]benzoate (CID 102767376) is methyl 3-bromo-4-[[cyclopropyl(2-methylpropyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[cyclopropyl(2-methylpropyl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[cyclopropyl(2-methylpropyl)amino]methyl]benzoate is COC(=O)c1ccc(CN(CC(C)C)C2CC2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[[cyclopropyl(2-methylpropyl)amino]methyl]benzoate?
The InChIKey is VENXUVHNCMBHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-11(2)9-18(14-6-7-14)10-13-5-4-12(8-15(13)17)16(19)20-3/h4-5,8,11,14H,6-7,9-10H2,1-3H3.
What are the key properties of methyl 3-bromo-4-[[cyclopropyl(2-methylpropyl)amino]methyl]benzoate?
methyl 3-bromo-4-[[cyclopropyl(2-methylpropyl)amino]methyl]benzoate has a molecular weight of 340.26 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-[[cyclopropyl(2-methylpropyl)amino]methyl]benzoate is sourced from PubChem (CID 102767376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).