2-[1-(1H-benzimidazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline

C19H21N3 — CID 82336406

IUPAC2-[1-(1H-benzimidazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline
SMILESCCC(c1nc2ccccc2[nH]1)N1CCc2ccccc2C1
InChIInChI=1S/C19H21N3/c1-2-18(19-20-16-9-5-6-10-17(16)21-19)22-12-11-14-7-3-4-8-15(14)13-22/h3-10,18H,2,11-13H2,1H3,(H,20,21)
InChIKeySCMUPWDKPFLPGK-UHFFFAOYSA-N
MW291.40 g/mol
LogP4.07
Rot. Bonds3

About 2-[1-(1H-benzimidazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline

2-[1-(1H-benzimidazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 82336406) has the molecular formula C19H21N3 and a molecular weight of 291.40 g/mol. Its IUPAC name is 2-[1-(1H-benzimidazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[1-(1H-benzimidazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline
PubChem CID82336406
Molecular FormulaC19H21N3
Molecular Weight291.40 g/mol
Exact Mass291.17
IUPAC Name2-[1-(1H-benzimidazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline
SMILESCCC(c1nc2ccccc2[nH]1)N1CCc2ccccc2C1
InChIInChI=1S/C19H21N3/c1-2-18(19-20-16-9-5-6-10-17(16)21-19)22-12-11-14-7-3-4-8-15(14)13-22/h3-10,18H,2,11-13H2,1H3,(H,20,21)
InChIKeySCMUPWDKPFLPGK-UHFFFAOYSA-N
XLogP4.07
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 25166913
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4-(1H-1,3-benzodiazol-2-yl)aniline
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CID 79869
2-(pyridin-4-yl)-1H-1,3-benzodiazole
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CID 5356192
2-(4-Fluoro-phenyl)-1H-benzoimidazole
CID 101259
2-(2-Methylphenyl)-1H-benzimidazole
CID 200946

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-benzimidazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[1-(1H-benzimidazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline (CID 82336406) is 2-[1-(1H-benzimidazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[1-(1H-benzimidazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[1-(1H-benzimidazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline is CCC(c1nc2ccccc2[nH]1)N1CCc2ccccc2C1.
What is the InChIKey of 2-[1-(1H-benzimidazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is SCMUPWDKPFLPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3/c1-2-18(19-20-16-9-5-6-10-17(16)21-19)22-12-11-14-7-3-4-8-15(14)13-22/h3-10,18H,2,11-13H2,1H3,(H,20,21).
What are the key properties of 2-[1-(1H-benzimidazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline?
2-[1-(1H-benzimidazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 291.40 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-benzimidazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 82336406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).