tert-butyl 2-(methylaminomethyl)benzimidazole-1-carboxylate

C14H19N3O2 — CID 22181895

IUPACtert-butyl 2-(methylaminomethyl)benzimidazole-1-carboxylate
SMILESCNCc1nc2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C14H19N3O2/c1-14(2,3)19-13(18)17-11-8-6-5-7-10(11)16-12(17)9-15-4/h5-8,15H,9H2,1-4H3
InChIKeyYTXYBRIDPKNVPU-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.54
Rot. Bonds2

About tert-butyl 2-(methylaminomethyl)benzimidazole-1-carboxylate

tert-butyl 2-(methylaminomethyl)benzimidazole-1-carboxylate (PubChem CID 22181895) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is tert-butyl 2-(methylaminomethyl)benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(methylaminomethyl)benzimidazole-1-carboxylate
PubChem CID22181895
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Nametert-butyl 2-(methylaminomethyl)benzimidazole-1-carboxylate
SMILESCNCc1nc2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C14H19N3O2/c1-14(2,3)19-13(18)17-11-8-6-5-7-10(11)16-12(17)9-15-4/h5-8,15H,9H2,1-4H3
InChIKeyYTXYBRIDPKNVPU-UHFFFAOYSA-N
XLogP2.54
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-(methylaminomethyl)benzimidazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-(2-methoxy-2-oxoethyl)benzimidazole-1-carboxylate
CID 129052197
tert-butyl 2-[2-(methylamino)-2-phenylethyl]benzimidazole-1-carboxylate
CID 82038432
tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazol-2-yl]methyl]amino]methyl]benzimidazole-1-carboxylate
CID 54543014
tert-butyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropyl]benzimidazole-1-carboxylate
CID 70820607
tert-butyl 2-[[4-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]methyl]benzimidazole-1-carboxylate
CID 134465949
2-methylbutan-2-yl 2-methylbenzimidazole-1-carboxylate
CID 67187186
tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzimidazole-1-carboxylate
CID 129269306
tert-butyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate
CID 110885675
tert-butyl 2-[(4-amino-4-oxobutyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzimidazole-1-carboxylate
CID 22594330
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-ynylamino]benzimidazole-1-carboxylate
CID 122396181
tert-butyl 2-(2-chloro-5-nitrophenyl)benzimidazole-1-carboxylate
CID 90031467
tert-butyl 2-(5-nitro-1H-pyrazol-3-yl)benzimidazole-1-carboxylate
CID 163228217

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(methylaminomethyl)benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-(methylaminomethyl)benzimidazole-1-carboxylate (CID 22181895) is tert-butyl 2-(methylaminomethyl)benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(methylaminomethyl)benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(methylaminomethyl)benzimidazole-1-carboxylate is CNCc1nc2ccccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(methylaminomethyl)benzimidazole-1-carboxylate?
The InChIKey is YTXYBRIDPKNVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-14(2,3)19-13(18)17-11-8-6-5-7-10(11)16-12(17)9-15-4/h5-8,15H,9H2,1-4H3.
What are the key properties of tert-butyl 2-(methylaminomethyl)benzimidazole-1-carboxylate?
tert-butyl 2-(methylaminomethyl)benzimidazole-1-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(methylaminomethyl)benzimidazole-1-carboxylate is sourced from PubChem (CID 22181895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).