2-N-[(3-methoxyoxolan-3-yl)methyl]-3H-benzimidazole-2,5-diamine

C13H18N4O2 — CID 104758986

IUPAC2-N-[(3-methoxyoxolan-3-yl)methyl]-3H-benzimidazole-2,5-diamine
SMILESCOC1(CNc2nc3ccc(N)cc3[nH]2)CCOC1
InChIInChI=1S/C13H18N4O2/c1-18-13(4-5-19-8-13)7-15-12-16-10-3-2-9(14)6-11(10)17-12/h2-3,6H,4-5,7-8,14H2,1H3,(H2,15,16,17)
InChIKeyMABSHNGXDCGNQJ-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.36
Rot. Bonds4

About 2-N-[(3-methoxyoxolan-3-yl)methyl]-3H-benzimidazole-2,5-diamine

2-N-[(3-methoxyoxolan-3-yl)methyl]-3H-benzimidazole-2,5-diamine (PubChem CID 104758986) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-N-[(3-methoxyoxolan-3-yl)methyl]-3H-benzimidazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[(3-methoxyoxolan-3-yl)methyl]-3H-benzimidazole-2,5-diamine
PubChem CID104758986
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name2-N-[(3-methoxyoxolan-3-yl)methyl]-3H-benzimidazole-2,5-diamine
SMILESCOC1(CNc2nc3ccc(N)cc3[nH]2)CCOC1
InChIInChI=1S/C13H18N4O2/c1-18-13(4-5-19-8-13)7-15-12-16-10-3-2-9(14)6-11(10)17-12/h2-3,6H,4-5,7-8,14H2,1H3,(H2,15,16,17)
InChIKeyMABSHNGXDCGNQJ-UHFFFAOYSA-N
XLogP1.36
TPSA85.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-hydrazinyl-4-N-[(3-methoxyoxolan-3-yl)methyl]pyrimidine-2,4-diamine
CID 104767560
[1-[[(6-amino-1H-benzimidazol-2-yl)amino]methyl]cyclohexyl]methanol
CID 103965451
4-methoxy-1-N-[(3-methoxyoxolan-3-yl)methyl]benzene-1,2-diamine
CID 104758953
1-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzimidazol-5-amine
CID 104765910
4-N-[(3-methoxyoxolan-3-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114565777
6-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-1,3-benzothiazol-2-amine
CID 104763243
6-chloro-4-N-[(3-methoxyoxolan-3-yl)methyl]pyrimidine-4,5-diamine
CID 104759022
2-N-(2-propan-2-yloxyethyl)-3H-benzimidazole-2,5-diamine
CID 113449876
3,5,6-trifluoro-N-[(3-methoxyoxolan-3-yl)methyl]pyridin-2-amine
CID 114072689
6-methoxy-N-[(3-methoxyoxolan-3-yl)methyl]pyridin-2-amine
CID 104762670
2-hydrazinyl-3H-benzimidazol-5-amine
CID 83416584
5-bromo-2-[(3-methoxyoxolan-3-yl)methylamino]benzonitrile
CID 104705560

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-methoxyoxolan-3-yl)methyl]-3H-benzimidazole-2,5-diamine?
The IUPAC name of 2-N-[(3-methoxyoxolan-3-yl)methyl]-3H-benzimidazole-2,5-diamine (CID 104758986) is 2-N-[(3-methoxyoxolan-3-yl)methyl]-3H-benzimidazole-2,5-diamine.
What is the SMILES notation for 2-N-[(3-methoxyoxolan-3-yl)methyl]-3H-benzimidazole-2,5-diamine?
The canonical SMILES for 2-N-[(3-methoxyoxolan-3-yl)methyl]-3H-benzimidazole-2,5-diamine is COC1(CNc2nc3ccc(N)cc3[nH]2)CCOC1.
What is the InChIKey of 2-N-[(3-methoxyoxolan-3-yl)methyl]-3H-benzimidazole-2,5-diamine?
The InChIKey is MABSHNGXDCGNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-18-13(4-5-19-8-13)7-15-12-16-10-3-2-9(14)6-11(10)17-12/h2-3,6H,4-5,7-8,14H2,1H3,(H2,15,16,17).
What are the key properties of 2-N-[(3-methoxyoxolan-3-yl)methyl]-3H-benzimidazole-2,5-diamine?
2-N-[(3-methoxyoxolan-3-yl)methyl]-3H-benzimidazole-2,5-diamine has a molecular weight of 262.31 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-methoxyoxolan-3-yl)methyl]-3H-benzimidazole-2,5-diamine is sourced from PubChem (CID 104758986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).