methyl 2-[4-amino-2-(2-methylpropyl)benzimidazol-1-yl]acetate

C14H19N3O2 — CID 82067665

IUPACmethyl 2-[4-amino-2-(2-methylpropyl)benzimidazol-1-yl]acetate
SMILESCOC(=O)Cn1c(CC(C)C)nc2c(N)cccc21
InChIInChI=1S/C14H19N3O2/c1-9(2)7-12-16-14-10(15)5-4-6-11(14)17(12)8-13(18)19-3/h4-6,9H,7-8,15H2,1-3H3
InChIKeyQZBBOVGJYYHGCK-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.99
Rot. Bonds4

About methyl 2-[4-amino-2-(2-methylpropyl)benzimidazol-1-yl]acetate

methyl 2-[4-amino-2-(2-methylpropyl)benzimidazol-1-yl]acetate (PubChem CID 82067665) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 2-[4-amino-2-(2-methylpropyl)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-amino-2-(2-methylpropyl)benzimidazol-1-yl]acetate
PubChem CID82067665
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Namemethyl 2-[4-amino-2-(2-methylpropyl)benzimidazol-1-yl]acetate
SMILESCOC(=O)Cn1c(CC(C)C)nc2c(N)cccc21
InChIInChI=1S/C14H19N3O2/c1-9(2)7-12-16-14-10(15)5-4-6-11(14)17(12)8-13(18)19-3/h4-6,9H,7-8,15H2,1-3H3
InChIKeyQZBBOVGJYYHGCK-UHFFFAOYSA-N
XLogP1.99
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-amino-2-(2-methylpropyl)benzimidazol-1-yl]-N-methylacetamide
CID 82067706
2-(2-methylpropyl)-1-pentylbenzimidazol-4-amine
CID 82067689
1-butyl-2-(2-methylpropyl)benzimidazol-4-amine
CID 82067688
2-(2-methylpropyl)-1-(2-phenylethyl)benzimidazol-4-amine
CID 82067691
cyclopentyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]acetate
CID 82068240
2-(2-methylpropyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-4-amine
CID 82067705
2-(4-amino-2-ethylbenzimidazol-1-yl)acetic acid
CID 82067202
propyl 2-(4-amino-2-propan-2-ylbenzimidazol-1-yl)acetate
CID 82067422
propan-2-yl 2-(4-amino-2-tert-butylbenzimidazol-1-yl)acetate
CID 82067496
methyl 2-(2-amino-4-fluorobenzimidazol-1-yl)acetate
CID 60789228
2-(4-amino-2-propylbenzimidazol-1-yl)acetic acid
CID 67202043
2-methylpropyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoate
CID 82068237

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-amino-2-(2-methylpropyl)benzimidazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-amino-2-(2-methylpropyl)benzimidazol-1-yl]acetate (CID 82067665) is methyl 2-[4-amino-2-(2-methylpropyl)benzimidazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-amino-2-(2-methylpropyl)benzimidazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-amino-2-(2-methylpropyl)benzimidazol-1-yl]acetate is COC(=O)Cn1c(CC(C)C)nc2c(N)cccc21.
What is the InChIKey of methyl 2-[4-amino-2-(2-methylpropyl)benzimidazol-1-yl]acetate?
The InChIKey is QZBBOVGJYYHGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-9(2)7-12-16-14-10(15)5-4-6-11(14)17(12)8-13(18)19-3/h4-6,9H,7-8,15H2,1-3H3.
What are the key properties of methyl 2-[4-amino-2-(2-methylpropyl)benzimidazol-1-yl]acetate?
methyl 2-[4-amino-2-(2-methylpropyl)benzimidazol-1-yl]acetate has a molecular weight of 261.32 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-amino-2-(2-methylpropyl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 82067665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).