6-ethyl-2-(propoxymethyl)-4,5,6,7-tetrahydro-1H-benzimidazole

C13H22N2O — CID 107944115

IUPAC6-ethyl-2-(propoxymethyl)-4,5,6,7-tetrahydro-1H-benzimidazole
SMILESCCCOCc1nc2c([nH]1)CC(CC)CC2
InChIInChI=1S/C13H22N2O/c1-3-7-16-9-13-14-11-6-5-10(4-2)8-12(11)15-13/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyUPFOFDVHWKKBTF-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.85
Rot. Bonds5

About 6-ethyl-2-(propoxymethyl)-4,5,6,7-tetrahydro-1H-benzimidazole

6-ethyl-2-(propoxymethyl)-4,5,6,7-tetrahydro-1H-benzimidazole (PubChem CID 107944115) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 6-ethyl-2-(propoxymethyl)-4,5,6,7-tetrahydro-1H-benzimidazole.

Molecular Properties

Compound Name6-ethyl-2-(propoxymethyl)-4,5,6,7-tetrahydro-1H-benzimidazole
PubChem CID107944115
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name6-ethyl-2-(propoxymethyl)-4,5,6,7-tetrahydro-1H-benzimidazole
SMILESCCCOCc1nc2c([nH]1)CC(CC)CC2
InChIInChI=1S/C13H22N2O/c1-3-7-16-9-13-14-11-6-5-10(4-2)8-12(11)15-13/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyUPFOFDVHWKKBTF-UHFFFAOYSA-N
XLogP2.85
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6-propyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methanol
CID 63926784
2-(6-ethyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)guanidine
CID 142941462
N-methyl-1-(6-propyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methanamine
CID 63927583
2-methoxy-N-[(6-propyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]ethanamine
CID 63954273
6-propyl-4,5,6,7-tetrahydro-1H-benzimidazole-2-carbaldehyde
CID 63926595
N-[(6-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)methyl]ethanamine
CID 63927403
2-(6-amino-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)ethanol
CID 83436593
ethane;6-ethyl-4,5,6,7-tetrahydro-1H-benzimidazole;molecular hydrogen
CID 143568151
N-methyl-1-[2-(propoxymethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanamine
CID 81425868
(2-benzyl-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl)methanamine
CID 82387272
2-heptan-4-yl-6-methyl-4,5,6,7-tetrahydro-1H-benzimidazole
CID 82995898
2-[2-(2,2-difluoroethoxy)ethyl]-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazole
CID 103213726

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-(propoxymethyl)-4,5,6,7-tetrahydro-1H-benzimidazole?
The IUPAC name of 6-ethyl-2-(propoxymethyl)-4,5,6,7-tetrahydro-1H-benzimidazole (CID 107944115) is 6-ethyl-2-(propoxymethyl)-4,5,6,7-tetrahydro-1H-benzimidazole.
What is the SMILES notation for 6-ethyl-2-(propoxymethyl)-4,5,6,7-tetrahydro-1H-benzimidazole?
The canonical SMILES for 6-ethyl-2-(propoxymethyl)-4,5,6,7-tetrahydro-1H-benzimidazole is CCCOCc1nc2c([nH]1)CC(CC)CC2.
What is the InChIKey of 6-ethyl-2-(propoxymethyl)-4,5,6,7-tetrahydro-1H-benzimidazole?
The InChIKey is UPFOFDVHWKKBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-3-7-16-9-13-14-11-6-5-10(4-2)8-12(11)15-13/h10H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 6-ethyl-2-(propoxymethyl)-4,5,6,7-tetrahydro-1H-benzimidazole?
6-ethyl-2-(propoxymethyl)-4,5,6,7-tetrahydro-1H-benzimidazole has a molecular weight of 222.33 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-(propoxymethyl)-4,5,6,7-tetrahydro-1H-benzimidazole is sourced from PubChem (CID 107944115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).