1-(2,5-dimethylphenyl)-7-propan-2-ylisoquinoline

C20H21N — CID 118074690

IUPAC1-(2,5-dimethylphenyl)-7-propan-2-ylisoquinoline
SMILESCc1ccc(C)c(-c2nccc3ccc(C(C)C)cc23)c1
InChIInChI=1S/C20H21N/c1-13(2)17-8-7-16-9-10-21-20(19(16)12-17)18-11-14(3)5-6-15(18)4/h5-13H,1-4H3
InChIKeyTWVNUWMHCXHQNR-UHFFFAOYSA-N
MW275.40 g/mol
LogP5.64
Rot. Bonds2

About 1-(2,5-dimethylphenyl)-7-propan-2-ylisoquinoline

1-(2,5-dimethylphenyl)-7-propan-2-ylisoquinoline (PubChem CID 118074690) has the molecular formula C20H21N and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-7-propan-2-ylisoquinoline.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-7-propan-2-ylisoquinoline
PubChem CID118074690
Molecular FormulaC20H21N
Molecular Weight275.40 g/mol
Exact Mass275.17
IUPAC Name1-(2,5-dimethylphenyl)-7-propan-2-ylisoquinoline
SMILESCc1ccc(C)c(-c2nccc3ccc(C(C)C)cc23)c1
InChIInChI=1S/C20H21N/c1-13(2)17-8-7-16-9-10-21-20(19(16)12-17)18-11-14(3)5-6-15(18)4/h5-13H,1-4H3
InChIKeyTWVNUWMHCXHQNR-UHFFFAOYSA-N
XLogP5.64
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.40
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-fluoro-2,3,5-trimethylphenyl)-7-propan-2-ylisoquinoline
CID 166878735
6-propan-2-yl-1-(2,3,5-trimethylphenyl)isoquinoline
CID 130343559
7-methyl-1-(2,3,5-trimethylphenyl)isoquinoline
CID 58892513
1-(2,5-dimethylphenyl)-2,9-phenanthroline
CID 67025184
ethane;3-methyl-6-propan-2-ylphenanthrene
CID 145088146
7-butan-2-yl-1-(3,5-dimethylphenyl)isoquinoline
CID 139546343
1-(2-methyl-5-propan-2-yl-1-benzofuran-7-yl)-6-propan-2-ylisoquinoline
CID 167259543
6-propan-2-yl-1-(3-thiapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)isoquinoline
CID 168811469
2-(bromomethyl)-4-methyl-1-(2-methyl-5-propan-2-ylphenyl)benzene
CID 90322355
1-[4-(2-methyl-5-propan-2-ylphenyl)pyrimidin-2-yl]ethanamine
CID 116897584
1-(4-bromophenyl)-7-methylisoquinoline
CID 151267049
1,7-dimethylisoquinoline
CID 59050335

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-7-propan-2-ylisoquinoline?
The IUPAC name of 1-(2,5-dimethylphenyl)-7-propan-2-ylisoquinoline (CID 118074690) is 1-(2,5-dimethylphenyl)-7-propan-2-ylisoquinoline.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-7-propan-2-ylisoquinoline?
The canonical SMILES for 1-(2,5-dimethylphenyl)-7-propan-2-ylisoquinoline is Cc1ccc(C)c(-c2nccc3ccc(C(C)C)cc23)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-7-propan-2-ylisoquinoline?
The InChIKey is TWVNUWMHCXHQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N/c1-13(2)17-8-7-16-9-10-21-20(19(16)12-17)18-11-14(3)5-6-15(18)4/h5-13H,1-4H3.
What are the key properties of 1-(2,5-dimethylphenyl)-7-propan-2-ylisoquinoline?
1-(2,5-dimethylphenyl)-7-propan-2-ylisoquinoline has a molecular weight of 275.40 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-7-propan-2-ylisoquinoline is sourced from PubChem (CID 118074690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).