methyl 3-(2-methyliminobutyl)benzoate

C13H17NO2 — CID 158072358

IUPACmethyl 3-(2-methyliminobutyl)benzoate
SMILESCC/C(Cc1cccc(C(=O)OC)c1)=N\C
InChIInChI=1S/C13H17NO2/c1-4-12(14-2)9-10-6-5-7-11(8-10)13(15)16-3/h5-8H,4,9H2,1-3H3/b14-12+
InChIKeyDWUHJEFQNNTQNP-WYMLVPIESA-N
MW219.28 g/mol
LogP2.50
Rot. Bonds4

About methyl 3-(2-methyliminobutyl)benzoate

methyl 3-(2-methyliminobutyl)benzoate (PubChem CID 158072358) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl 3-(2-methyliminobutyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-methyliminobutyl)benzoate
PubChem CID158072358
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl 3-(2-methyliminobutyl)benzoate
SMILESCC/C(Cc1cccc(C(=O)OC)c1)=N\C
InChIInChI=1S/C13H17NO2/c1-4-12(14-2)9-10-6-5-7-11(8-10)13(15)16-3/h5-8H,4,9H2,1-3H3/b14-12+
InChIKeyDWUHJEFQNNTQNP-WYMLVPIESA-N
XLogP2.50
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methanamine;methyl 3-(2-methyliminobutyl)benzoate;methyl 3-(1-methylsulfanylpropylideneamino)benzoate
CID 158072356
methyl 3-propylbenzoate
CID 12861009
methyl 3-[(methyldiazenyl)methyl]benzoate
CID 123355935
methyl 3-[2-diazo-2-(3-methoxycarbonylphenyl)ethyl]benzoate
CID 22601793
(E)-4-(3-methoxycarbonylphenyl)-3-methylbut-2-enoic acid
CID 67693748
methyl 3-(2-aminoethyl)benzoate
CID 10511548
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate
CID 58009722
CID 159558349
CID 159558349
CID 70265363
CID 70265363
dimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one
CID 174735167
methyl 3-[2-(methylamino)ethyl]benzoate
CID 59419935

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methyliminobutyl)benzoate?
The IUPAC name of methyl 3-(2-methyliminobutyl)benzoate (CID 158072358) is methyl 3-(2-methyliminobutyl)benzoate.
What is the SMILES notation for methyl 3-(2-methyliminobutyl)benzoate?
The canonical SMILES for methyl 3-(2-methyliminobutyl)benzoate is CC/C(Cc1cccc(C(=O)OC)c1)=N\C.
What is the InChIKey of methyl 3-(2-methyliminobutyl)benzoate?
The InChIKey is DWUHJEFQNNTQNP-WYMLVPIESA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-12(14-2)9-10-6-5-7-11(8-10)13(15)16-3/h5-8H,4,9H2,1-3H3/b14-12+.
What are the key properties of methyl 3-(2-methyliminobutyl)benzoate?
methyl 3-(2-methyliminobutyl)benzoate has a molecular weight of 219.28 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methyliminobutyl)benzoate is sourced from PubChem (CID 158072358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).