1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutan-2-ol

C14H22N2O — CID 114524064

IUPAC1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutan-2-ol
SMILESCCC(C)(O)CN1CCc2cccc(N)c2C1
InChIInChI=1S/C14H22N2O/c1-3-14(2,17)10-16-8-7-11-5-4-6-13(15)12(11)9-16/h4-6,17H,3,7-10,15H2,1-2H3
InChIKeyNWHMLPOQTMMUHY-UHFFFAOYSA-N
MW234.34 g/mol
LogP1.79
Rot. Bonds3

About 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutan-2-ol

1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutan-2-ol (PubChem CID 114524064) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutan-2-ol
PubChem CID114524064
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutan-2-ol
SMILESCCC(C)(O)CN1CCc2cccc(N)c2C1
InChIInChI=1S/C14H22N2O/c1-3-14(2,17)10-16-8-7-11-5-4-6-13(15)12(11)9-16/h4-6,17H,3,7-10,15H2,1-2H3
InChIKeyNWHMLPOQTMMUHY-UHFFFAOYSA-N
XLogP1.79
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylbutan-2-yl)acetamide
CID 114524257
2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 82581881
2-[(4-propan-2-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522644
2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-butylacetamide
CID 114524122
ethyl 6-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)hexanoate
CID 114524193
2-[(5-chlorothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522622
2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522494
2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 106817889
ethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114523491
2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methylphenol
CID 114522227
2-[(4-amino-3-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine;hydrochloride
CID 118705147
2-[(3,4-dimethylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114521933

Frequently Asked Questions

What is the IUPAC name of 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutan-2-ol?
The IUPAC name of 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutan-2-ol (CID 114524064) is 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutan-2-ol.
What is the SMILES notation for 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutan-2-ol?
The canonical SMILES for 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutan-2-ol is CCC(C)(O)CN1CCc2cccc(N)c2C1.
What is the InChIKey of 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutan-2-ol?
The InChIKey is NWHMLPOQTMMUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-3-14(2,17)10-16-8-7-11-5-4-6-13(15)12(11)9-16/h4-6,17H,3,7-10,15H2,1-2H3.
What are the key properties of 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutan-2-ol?
1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutan-2-ol has a molecular weight of 234.34 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutan-2-ol is sourced from PubChem (CID 114524064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).