2-[butyl-[4-(hydroxymethyl)isoquinolin-1-yl]amino]ethanol

C16H22N2O2 — CID 106768099

IUPAC2-[butyl-[4-(hydroxymethyl)isoquinolin-1-yl]amino]ethanol
SMILESCCCCN(CCO)c1ncc(CO)c2ccccc12
InChIInChI=1S/C16H22N2O2/c1-2-3-8-18(9-10-19)16-15-7-5-4-6-14(15)13(12-20)11-17-16/h4-7,11,19-20H,2-3,8-10,12H2,1H3
InChIKeyPWDZQFBYWPQPJR-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.33
Rot. Bonds7

About 2-[butyl-[4-(hydroxymethyl)isoquinolin-1-yl]amino]ethanol

2-[butyl-[4-(hydroxymethyl)isoquinolin-1-yl]amino]ethanol (PubChem CID 106768099) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-[butyl-[4-(hydroxymethyl)isoquinolin-1-yl]amino]ethanol.

Molecular Properties

Compound Name2-[butyl-[4-(hydroxymethyl)isoquinolin-1-yl]amino]ethanol
PubChem CID106768099
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-[butyl-[4-(hydroxymethyl)isoquinolin-1-yl]amino]ethanol
SMILESCCCCN(CCO)c1ncc(CO)c2ccccc12
InChIInChI=1S/C16H22N2O2/c1-2-3-8-18(9-10-19)16-15-7-5-4-6-14(15)13(12-20)11-17-16/h4-7,11,19-20H,2-3,8-10,12H2,1H3
InChIKeyPWDZQFBYWPQPJR-UHFFFAOYSA-N
XLogP2.33
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[ethyl(propyl)amino]isoquinolin-4-yl]methanol
CID 106767974
2-[butyl(quinazolin-4-yl)amino]ethanol
CID 61448133
[1-[butyl(cyclopropyl)amino]isoquinolin-4-yl]methanol
CID 106768094
N-butyl-N-ethyl-4-(ethylaminomethyl)isoquinolin-1-amine
CID 106774846
2-[(5-bromoisoquinolin-1-yl)-butylamino]ethanol
CID 106541425
4-(aminomethyl)-N-butyl-N-methylisoquinolin-1-amine
CID 106774819
2-[butyl([1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]ethanol
CID 106541427
2-[butyl-(2-hydrazinylquinazolin-4-yl)amino]ethanol
CID 80896116
[1-[methyl(2-methylsulfanylethyl)amino]isoquinolin-4-yl]methanol
CID 106768377
N-ethyl-4-(methylaminomethyl)-N-propylisoquinolin-1-amine
CID 106775114
2-[butyl-(3-propoxy-2-pyridinyl)amino]ethanol
CID 113371170
4-(ethylaminomethyl)-N-propyl-N-prop-2-ynylisoquinolin-1-amine
CID 106776565

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[4-(hydroxymethyl)isoquinolin-1-yl]amino]ethanol?
The IUPAC name of 2-[butyl-[4-(hydroxymethyl)isoquinolin-1-yl]amino]ethanol (CID 106768099) is 2-[butyl-[4-(hydroxymethyl)isoquinolin-1-yl]amino]ethanol.
What is the SMILES notation for 2-[butyl-[4-(hydroxymethyl)isoquinolin-1-yl]amino]ethanol?
The canonical SMILES for 2-[butyl-[4-(hydroxymethyl)isoquinolin-1-yl]amino]ethanol is CCCCN(CCO)c1ncc(CO)c2ccccc12.
What is the InChIKey of 2-[butyl-[4-(hydroxymethyl)isoquinolin-1-yl]amino]ethanol?
The InChIKey is PWDZQFBYWPQPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-2-3-8-18(9-10-19)16-15-7-5-4-6-14(15)13(12-20)11-17-16/h4-7,11,19-20H,2-3,8-10,12H2,1H3.
What are the key properties of 2-[butyl-[4-(hydroxymethyl)isoquinolin-1-yl]amino]ethanol?
2-[butyl-[4-(hydroxymethyl)isoquinolin-1-yl]amino]ethanol has a molecular weight of 274.36 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[4-(hydroxymethyl)isoquinolin-1-yl]amino]ethanol is sourced from PubChem (CID 106768099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).