ethane;5-methyl-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline

C21H29N — CID 143140384

IUPACethane;5-methyl-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline
SMILESCC.Cc1cccc2c1CCN(CCCc1ccccc1)C2
InChIInChI=1S/C19H23N.C2H6/c1-16-7-5-11-18-15-20(14-12-19(16)18)13-6-10-17-8-3-2-4-9-17;1-2/h2-5,7-9,11H,6,10,12-15H2,1H3;1-2H3
InChIKeyCIVRUDUEOALKBX-UHFFFAOYSA-N
MW295.47 g/mol
LogP5.01
Rot. Bonds4

About ethane;5-methyl-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline

ethane;5-methyl-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 143140384) has the molecular formula C21H29N and a molecular weight of 295.47 g/mol. Its IUPAC name is ethane;5-methyl-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Nameethane;5-methyl-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline
PubChem CID143140384
Molecular FormulaC21H29N
Molecular Weight295.47 g/mol
Exact Mass295.23
IUPAC Nameethane;5-methyl-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline
SMILESCC.Cc1cccc2c1CCN(CCCc1ccccc1)C2
InChIInChI=1S/C19H23N.C2H6/c1-16-7-5-11-18-15-20(14-12-19(16)18)13-6-10-17-8-3-2-4-9-17;1-2/h2-5,7-9,11H,6,10,12-15H2,1H3;1-2H3
InChIKeyCIVRUDUEOALKBX-UHFFFAOYSA-N
XLogP5.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.47
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;2-ethyl-5-methyl-3,4-dihydro-1H-isoquinoline
CID 162382873
5-fluoro-2-[3-(4-methoxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline
CID 110456774
2-(3-phenylpropyl)-1,3-dihydroisoindol-4-amine
CID 43370258
5-(3-phenylpropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 52551128
2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 110456723
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline
CID 28721177
2-butyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559327
2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 82279835
5-bromo-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-7,8-diamine
CID 157455387
2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559333
4-[4-[(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]morpholine;propane
CID 143265481
3-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]aniline
CID 115342167

Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of ethane;5-methyl-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline (CID 143140384) is ethane;5-methyl-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for ethane;5-methyl-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for ethane;5-methyl-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline is CC.Cc1cccc2c1CCN(CCCc1ccccc1)C2.
What is the InChIKey of ethane;5-methyl-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is CIVRUDUEOALKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N.C2H6/c1-16-7-5-11-18-15-20(14-12-19(16)18)13-6-10-17-8-3-2-4-9-17;1-2/h2-5,7-9,11H,6,10,12-15H2,1H3;1-2H3.
What are the key properties of ethane;5-methyl-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline?
ethane;5-methyl-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 295.47 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 143140384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).