methyl 4-[[methyl(pentan-2-yl)amino]methyl]benzoate

C15H23NO2 — CID 43430064

IUPACmethyl 4-[[methyl(pentan-2-yl)amino]methyl]benzoate
SMILESCCCC(C)N(C)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C15H23NO2/c1-5-6-12(2)16(3)11-13-7-9-14(10-8-13)15(17)18-4/h7-10,12H,5-6,11H2,1-4H3
InChIKeyVTFKRFNUPLAIBZ-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.09
Rot. Bonds6

About methyl 4-[[methyl(pentan-2-yl)amino]methyl]benzoate

methyl 4-[[methyl(pentan-2-yl)amino]methyl]benzoate (PubChem CID 43430064) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is methyl 4-[[methyl(pentan-2-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[methyl(pentan-2-yl)amino]methyl]benzoate
PubChem CID43430064
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Namemethyl 4-[[methyl(pentan-2-yl)amino]methyl]benzoate
SMILESCCCC(C)N(C)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C15H23NO2/c1-5-6-12(2)16(3)11-13-7-9-14(10-8-13)15(17)18-4/h7-10,12H,5-6,11H2,1-4H3
InChIKeyVTFKRFNUPLAIBZ-UHFFFAOYSA-N
XLogP3.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[methyl(pentan-2-yl)amino]methyl]phenyl]propanoic acid
CID 105345697
methyl 4-(2-propylpentanoyl)benzoate
CID 146011083
methyl 4-(bromomethyl)benzoate;methyl 4-[(dimethylamino)methyl]benzoate
CID 70071463
methyl 4-[[(2-methoxy-2-oxoethyl)-methylamino]methyl]benzoate
CID 55025135
methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate
CID 54485631
2-[(4-methoxycarbonylphenyl)methyl-propylamino]acetic acid
CID 65064783
methyl 4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]benzoate
CID 43216141
4-[[butan-2-yl(methyl)amino]methyl]benzohydrazide
CID 63573814
methyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate
CID 62013375
N-methyl-N-[[4-[1-(propylamino)propan-2-yl]phenyl]methyl]pentan-2-amine
CID 105347096
methyl 4-[butan-2-yl(methyl)carbamoyl]benzoate
CID 75414326
methyl 4-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 58338883

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[methyl(pentan-2-yl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[methyl(pentan-2-yl)amino]methyl]benzoate (CID 43430064) is methyl 4-[[methyl(pentan-2-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[methyl(pentan-2-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[methyl(pentan-2-yl)amino]methyl]benzoate is CCCC(C)N(C)Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[methyl(pentan-2-yl)amino]methyl]benzoate?
The InChIKey is VTFKRFNUPLAIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-5-6-12(2)16(3)11-13-7-9-14(10-8-13)15(17)18-4/h7-10,12H,5-6,11H2,1-4H3.
What are the key properties of methyl 4-[[methyl(pentan-2-yl)amino]methyl]benzoate?
methyl 4-[[methyl(pentan-2-yl)amino]methyl]benzoate has a molecular weight of 249.35 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[methyl(pentan-2-yl)amino]methyl]benzoate is sourced from PubChem (CID 43430064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).