methylaminomethyl 3-[(dimethylamino)methyl]benzoate

C12H18N2O2 — CID 166955135

IUPACmethylaminomethyl 3-[(dimethylamino)methyl]benzoate
SMILESCNCOC(=O)c1cccc(CN(C)C)c1
InChIInChI=1S/C12H18N2O2/c1-13-9-16-12(15)11-6-4-5-10(7-11)8-14(2)3/h4-7,13H,8-9H2,1-3H3
InChIKeyHBZKAZZQQYXGNH-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.08
Rot. Bonds5

About methylaminomethyl 3-[(dimethylamino)methyl]benzoate

methylaminomethyl 3-[(dimethylamino)methyl]benzoate (PubChem CID 166955135) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is methylaminomethyl 3-[(dimethylamino)methyl]benzoate.

Molecular Properties

Compound Namemethylaminomethyl 3-[(dimethylamino)methyl]benzoate
PubChem CID166955135
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Namemethylaminomethyl 3-[(dimethylamino)methyl]benzoate
SMILESCNCOC(=O)c1cccc(CN(C)C)c1
InChIInChI=1S/C12H18N2O2/c1-13-9-16-12(15)11-6-4-5-10(7-11)8-14(2)3/h4-7,13H,8-9H2,1-3H3
InChIKeyHBZKAZZQQYXGNH-UHFFFAOYSA-N
XLogP1.08
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(dimethylamino)methyl]benzoate
CID 118181907
methylaminomethyl 3-methylbenzoate
CID 143511413
3-[(dimethylamino)methyl]benzamide;hydrochloride
CID 68818367
1-[3-[(dimethylamino)methyl]phenyl]-2,2-dimethylpropan-1-one
CID 58256831
2-(dimethylamino)ethyl 3-ethylbenzoate
CID 70999207
3-[3-[(dimethylamino)methyl]phenyl]benzohydrazide
CID 177345259
3-[(dimethylamino)methyl]-N-[(4-ethylphenyl)methyl]benzamide
CID 119041971
N-(4-aminophenyl)-3-[(dimethylamino)methyl]benzamide
CID 84613744
N-(3-aminopropyl)-3-[(dimethylamino)methyl]benzamide
CID 84613738
methyl 3-[[methyl-[(2R)-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 95202904
methyl 3-[[butyl(methyl)amino]methyl]benzoate
CID 78791084
3-[(dimethylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 74242906

Frequently Asked Questions

What is the IUPAC name of methylaminomethyl 3-[(dimethylamino)methyl]benzoate?
The IUPAC name of methylaminomethyl 3-[(dimethylamino)methyl]benzoate (CID 166955135) is methylaminomethyl 3-[(dimethylamino)methyl]benzoate.
What is the SMILES notation for methylaminomethyl 3-[(dimethylamino)methyl]benzoate?
The canonical SMILES for methylaminomethyl 3-[(dimethylamino)methyl]benzoate is CNCOC(=O)c1cccc(CN(C)C)c1.
What is the InChIKey of methylaminomethyl 3-[(dimethylamino)methyl]benzoate?
The InChIKey is HBZKAZZQQYXGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-13-9-16-12(15)11-6-4-5-10(7-11)8-14(2)3/h4-7,13H,8-9H2,1-3H3.
What are the key properties of methylaminomethyl 3-[(dimethylamino)methyl]benzoate?
methylaminomethyl 3-[(dimethylamino)methyl]benzoate has a molecular weight of 222.29 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylaminomethyl 3-[(dimethylamino)methyl]benzoate is sourced from PubChem (CID 166955135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).