methyl 3-[[butyl(methyl)amino]methyl]benzoate

C14H21NO2 — CID 78791084

IUPACmethyl 3-[[butyl(methyl)amino]methyl]benzoate
SMILESCCCCN(C)Cc1cccc(C(=O)OC)c1
InChIInChI=1S/C14H21NO2/c1-4-5-9-15(2)11-12-7-6-8-13(10-12)14(16)17-3/h6-8,10H,4-5,9,11H2,1-3H3
InChIKeyUPNNDROTEOPQLU-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.71
Rot. Bonds6

About methyl 3-[[butyl(methyl)amino]methyl]benzoate

methyl 3-[[butyl(methyl)amino]methyl]benzoate (PubChem CID 78791084) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 3-[[butyl(methyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[butyl(methyl)amino]methyl]benzoate
PubChem CID78791084
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 3-[[butyl(methyl)amino]methyl]benzoate
SMILESCCCCN(C)Cc1cccc(C(=O)OC)c1
InChIInChI=1S/C14H21NO2/c1-4-5-9-15(2)11-12-7-6-8-13(10-12)14(16)17-3/h6-8,10H,4-5,9,11H2,1-3H3
InChIKeyUPNNDROTEOPQLU-UHFFFAOYSA-N
XLogP2.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[butyl(methyl)amino]methyl]benzohydrazide
CID 63569748
methyl 3-propylbenzoate
CID 12861009
methyl 3-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzoate
CID 115758676
methyl 3-[[(2-chloroacetyl)-methylamino]methyl]benzoate
CID 167785588
3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
3-[3-[[butyl(methyl)amino]methyl]phenyl]propanoic acid
CID 84758615
2-butyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioic acid
CID 20778209
methyl 3-[[methyl-[(2R)-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 95202904
3-[[methyl(pentyl)amino]methyl]benzenecarboximidamide
CID 43294977
3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzenecarbothioamide
CID 103409817
methyl 3-[2-(2-propoxyethoxy)ethoxymethyl]benzoate
CID 157191874
methyl 3-[[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]methyl]benzoate
CID 9198110

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[butyl(methyl)amino]methyl]benzoate?
The IUPAC name of methyl 3-[[butyl(methyl)amino]methyl]benzoate (CID 78791084) is methyl 3-[[butyl(methyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[butyl(methyl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[butyl(methyl)amino]methyl]benzoate is CCCCN(C)Cc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[[butyl(methyl)amino]methyl]benzoate?
The InChIKey is UPNNDROTEOPQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-5-9-15(2)11-12-7-6-8-13(10-12)14(16)17-3/h6-8,10H,4-5,9,11H2,1-3H3.
What are the key properties of methyl 3-[[butyl(methyl)amino]methyl]benzoate?
methyl 3-[[butyl(methyl)amino]methyl]benzoate has a molecular weight of 235.33 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[butyl(methyl)amino]methyl]benzoate is sourced from PubChem (CID 78791084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).