methyl 3-[2-(aminomethyl)-1-methylbenzimidazol-5-yl]prop-2-enoate

C13H15N3O2 — CID 68616993

IUPACmethyl 3-[2-(aminomethyl)-1-methylbenzimidazol-5-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)nc(CN)n2C
InChIInChI=1S/C13H15N3O2/c1-16-11-5-3-9(4-6-13(17)18-2)7-10(11)15-12(16)8-14/h3-7H,8,14H2,1-2H3
InChIKeyLWOSSNYVISGJPE-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.22
Rot. Bonds3

About methyl 3-[2-(aminomethyl)-1-methylbenzimidazol-5-yl]prop-2-enoate

methyl 3-[2-(aminomethyl)-1-methylbenzimidazol-5-yl]prop-2-enoate (PubChem CID 68616993) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl 3-[2-(aminomethyl)-1-methylbenzimidazol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[2-(aminomethyl)-1-methylbenzimidazol-5-yl]prop-2-enoate
PubChem CID68616993
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Namemethyl 3-[2-(aminomethyl)-1-methylbenzimidazol-5-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)nc(CN)n2C
InChIInChI=1S/C13H15N3O2/c1-16-11-5-3-9(4-6-13(17)18-2)7-10(11)15-12(16)8-14/h3-7H,8,14H2,1-2H3
InChIKeyLWOSSNYVISGJPE-UHFFFAOYSA-N
XLogP1.22
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(aminomethyl)-1-methylbenzimidazol-5-yl]prop-2-enoate?
The IUPAC name of methyl 3-[2-(aminomethyl)-1-methylbenzimidazol-5-yl]prop-2-enoate (CID 68616993) is methyl 3-[2-(aminomethyl)-1-methylbenzimidazol-5-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[2-(aminomethyl)-1-methylbenzimidazol-5-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[2-(aminomethyl)-1-methylbenzimidazol-5-yl]prop-2-enoate is COC(=O)C=Cc1ccc2c(c1)nc(CN)n2C.
What is the InChIKey of methyl 3-[2-(aminomethyl)-1-methylbenzimidazol-5-yl]prop-2-enoate?
The InChIKey is LWOSSNYVISGJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-16-11-5-3-9(4-6-13(17)18-2)7-10(11)15-12(16)8-14/h3-7H,8,14H2,1-2H3.
What are the key properties of methyl 3-[2-(aminomethyl)-1-methylbenzimidazol-5-yl]prop-2-enoate?
methyl 3-[2-(aminomethyl)-1-methylbenzimidazol-5-yl]prop-2-enoate has a molecular weight of 245.28 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(aminomethyl)-1-methylbenzimidazol-5-yl]prop-2-enoate is sourced from PubChem (CID 68616993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).