2-[1-[(4-butylphenyl)methyl]isoquinolin-6-yl]oxy-N,N-dimethylethanamine

C24H30N2O — CID 59715592

IUPAC2-[1-[(4-butylphenyl)methyl]isoquinolin-6-yl]oxy-N,N-dimethylethanamine
SMILESCCCCc1ccc(Cc2nccc3cc(OCCN(C)C)ccc23)cc1
InChIInChI=1S/C24H30N2O/c1-4-5-6-19-7-9-20(10-8-19)17-24-23-12-11-22(27-16-15-26(2)3)18-21(23)13-14-25-24/h7-14,18H,4-6,15-17H2,1-3H3
InChIKeyJJEDIFCICXUCEU-UHFFFAOYSA-N
MW362.52 g/mol
LogP5.11
Rot. Bonds9

About 2-[1-[(4-butylphenyl)methyl]isoquinolin-6-yl]oxy-N,N-dimethylethanamine

2-[1-[(4-butylphenyl)methyl]isoquinolin-6-yl]oxy-N,N-dimethylethanamine (PubChem CID 59715592) has the molecular formula C24H30N2O and a molecular weight of 362.52 g/mol. Its IUPAC name is 2-[1-[(4-butylphenyl)methyl]isoquinolin-6-yl]oxy-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[1-[(4-butylphenyl)methyl]isoquinolin-6-yl]oxy-N,N-dimethylethanamine
PubChem CID59715592
Molecular FormulaC24H30N2O
Molecular Weight362.52 g/mol
Exact Mass362.24
IUPAC Name2-[1-[(4-butylphenyl)methyl]isoquinolin-6-yl]oxy-N,N-dimethylethanamine
SMILESCCCCc1ccc(Cc2nccc3cc(OCCN(C)C)ccc23)cc1
InChIInChI=1S/C24H30N2O/c1-4-5-6-19-7-9-20(10-8-19)17-24-23-12-11-22(27-16-15-26(2)3)18-21(23)13-14-25-24/h7-14,18H,4-6,15-17H2,1-3H3
InChIKeyJJEDIFCICXUCEU-UHFFFAOYSA-N
XLogP5.11
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.52
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-1-[(4-butylphenyl)methyl]isoquinoline
CID 59715711
1-[(4-butylphenyl)methyl]-7-isocyanoisoquinoline
CID 59715584
3-(4-heptoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865649
2-[4-[2-(4-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylethanamine
CID 171715461
(E)-N,N-dimethyl-3-[4-[[6-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-yl]methyl]phenyl]prop-2-enamide
CID 10365353
2-[4-[2-(dimethylamino)ethoxy]phenyl]ethanol
CID 83390498
3-(3-butoxyphenoxy)-N,N-dimethylpropan-1-amine
CID 2993413
3-[3-[2-(dimethylamino)ethoxy]phenyl]-N,N-dimethylpropan-1-amine
CID 170866732
2-[2-(4-butylphenyl)ethynyl]-6-hexoxynaphthalene
CID 19912577
2-[6-[2-(dimethylamino)ethoxy]acridin-3-yl]oxy-N,N-dimethylethanamine
CID 20553504
1-[(4-ethylphenyl)methyl]isoquinoline
CID 59715703
N,N-dimethyl-2-[4-[2-(2-propyl-4-pyridinyl)-1,3-thiazol-4-yl]phenoxy]ethanamine
CID 118709521

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-butylphenyl)methyl]isoquinolin-6-yl]oxy-N,N-dimethylethanamine?
The IUPAC name of 2-[1-[(4-butylphenyl)methyl]isoquinolin-6-yl]oxy-N,N-dimethylethanamine (CID 59715592) is 2-[1-[(4-butylphenyl)methyl]isoquinolin-6-yl]oxy-N,N-dimethylethanamine.
What is the SMILES notation for 2-[1-[(4-butylphenyl)methyl]isoquinolin-6-yl]oxy-N,N-dimethylethanamine?
The canonical SMILES for 2-[1-[(4-butylphenyl)methyl]isoquinolin-6-yl]oxy-N,N-dimethylethanamine is CCCCc1ccc(Cc2nccc3cc(OCCN(C)C)ccc23)cc1.
What is the InChIKey of 2-[1-[(4-butylphenyl)methyl]isoquinolin-6-yl]oxy-N,N-dimethylethanamine?
The InChIKey is JJEDIFCICXUCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O/c1-4-5-6-19-7-9-20(10-8-19)17-24-23-12-11-22(27-16-15-26(2)3)18-21(23)13-14-25-24/h7-14,18H,4-6,15-17H2,1-3H3.
What are the key properties of 2-[1-[(4-butylphenyl)methyl]isoquinolin-6-yl]oxy-N,N-dimethylethanamine?
2-[1-[(4-butylphenyl)methyl]isoquinolin-6-yl]oxy-N,N-dimethylethanamine has a molecular weight of 362.52 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-butylphenyl)methyl]isoquinolin-6-yl]oxy-N,N-dimethylethanamine is sourced from PubChem (CID 59715592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).