2-(3-methylbutyl)-3,4-dihydro-1H-isoquinoline;hydrochloride

C14H22ClN — CID 3029138

IUPAC2-(3-methylbutyl)-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCC(C)CCN1CCc2ccccc2C1.Cl
InChIInChI=1S/C14H21N.ClH/c1-12(2)7-9-15-10-8-13-5-3-4-6-14(13)11-15;/h3-6,12H,7-11H2,1-2H3;1H
InChIKeyNVPVYZJEUVAWPP-UHFFFAOYSA-N
MW239.79 g/mol
LogP3.51
Rot. Bonds3

About 2-(3-methylbutyl)-3,4-dihydro-1H-isoquinoline;hydrochloride

2-(3-methylbutyl)-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 3029138) has the molecular formula C14H22ClN and a molecular weight of 239.79 g/mol. Its IUPAC name is 2-(3-methylbutyl)-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name2-(3-methylbutyl)-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID3029138
Molecular FormulaC14H22ClN
Molecular Weight239.79 g/mol
Exact Mass239.14
IUPAC Name2-(3-methylbutyl)-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCC(C)CCN1CCc2ccccc2C1.Cl
InChIInChI=1S/C14H21N.ClH/c1-12(2)7-9-15-10-8-13-5-3-4-6-14(13)11-15;/h3-6,12H,7-11H2,1-2H3;1H
InChIKeyNVPVYZJEUVAWPP-UHFFFAOYSA-N
XLogP3.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.79
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(6-methylheptyl)-3,4-dihydro-1H-isoquinoline
CID 59001097
(2R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-amine
CID 93302066
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
4-(3-methylbutyl)-2,3,5,6-tetrahydro-1H-1,4-benzodiazocine
CID 117016098
(2R)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 142349412
7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylheptanoic acid
CID 22662959
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)butan-1-amine
CID 55070080
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
5-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)pentan-1-amine
CID 62424621
(2S)-2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentanamide;dihydrochloride
CID 119850141
1-(3-methylbutyl)-2,3-dihydroindole
CID 143815180

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 2-(3-methylbutyl)-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 3029138) is 2-(3-methylbutyl)-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 2-(3-methylbutyl)-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 2-(3-methylbutyl)-3,4-dihydro-1H-isoquinoline;hydrochloride is CC(C)CCN1CCc2ccccc2C1.Cl.
What is the InChIKey of 2-(3-methylbutyl)-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is NVPVYZJEUVAWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N.ClH/c1-12(2)7-9-15-10-8-13-5-3-4-6-14(13)11-15;/h3-6,12H,7-11H2,1-2H3;1H.
What are the key properties of 2-(3-methylbutyl)-3,4-dihydro-1H-isoquinoline;hydrochloride?
2-(3-methylbutyl)-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 239.79 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 3029138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).