1-[(2,5-dimethylpyrrol-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

C16H20N2 — CID 114284715

IUPAC1-[(2,5-dimethylpyrrol-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCc1ccc(C)n1CC1NCCc2ccccc21
InChIInChI=1S/C16H20N2/c1-12-7-8-13(2)18(12)11-16-15-6-4-3-5-14(15)9-10-17-16/h3-8,16-17H,9-11H2,1-2H3
InChIKeySMWDAEOOJQARKM-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.99
Rot. Bonds2

About 1-[(2,5-dimethylpyrrol-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

1-[(2,5-dimethylpyrrol-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 114284715) has the molecular formula C16H20N2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 1-[(2,5-dimethylpyrrol-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-[(2,5-dimethylpyrrol-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID114284715
Molecular FormulaC16H20N2
Molecular Weight240.35 g/mol
Exact Mass240.16
IUPAC Name1-[(2,5-dimethylpyrrol-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCc1ccc(C)n1CC1NCCc2ccccc21
InChIInChI=1S/C16H20N2/c1-12-7-8-13(2)18(12)11-16-15-6-4-3-5-14(15)9-10-17-16/h3-8,16-17H,9-11H2,1-2H3
InChIKeySMWDAEOOJQARKM-UHFFFAOYSA-N
XLogP2.99
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-ethyl-1,2,3,4-tetrahydroisoquinoline
CID 40527795
1-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 114410800
1,2,3,4-tetrahydroisoquinolin-1-ylmethanol
CID 51358587
(1S)-1-(2,2-dimethylpropyl)-1,2,3,4-tetrahydroisoquinoline
CID 92859849
N,N-dimethyl-1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanamine
CID 92983298
1-[10-(1,2,3,4-tetrahydroisoquinolin-1-yl)decyl]-1,2,3,4-tetrahydroisoquinoline
CID 20976200
(1R)-1-but-2-ynyl-1,2,3,4-tetrahydroisoquinoline
CID 118274759
3-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 66371468
1-(cyclopropylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 64905082
N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethanamine
CID 115104867
N,N,4-trimethyl-1-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)pyrrolidin-3-amine
CID 81464017
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 82752757

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylpyrrol-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-[(2,5-dimethylpyrrol-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline (CID 114284715) is 1-[(2,5-dimethylpyrrol-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-[(2,5-dimethylpyrrol-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-[(2,5-dimethylpyrrol-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline is Cc1ccc(C)n1CC1NCCc2ccccc21.
What is the InChIKey of 1-[(2,5-dimethylpyrrol-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is SMWDAEOOJQARKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2/c1-12-7-8-13(2)18(12)11-16-15-6-4-3-5-14(15)9-10-17-16/h3-8,16-17H,9-11H2,1-2H3.
What are the key properties of 1-[(2,5-dimethylpyrrol-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
1-[(2,5-dimethylpyrrol-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 240.35 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylpyrrol-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 114284715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).