3-[1-(isoquinolin-6-ylmethylamino)ethyl]phenol

C18H18N2O — CID 107037984

IUPAC3-[1-(isoquinolin-6-ylmethylamino)ethyl]phenol
SMILESCC(NCc1ccc2cnccc2c1)c1cccc(O)c1
InChIInChI=1S/C18H18N2O/c1-13(15-3-2-4-18(21)10-15)20-11-14-5-6-17-12-19-8-7-16(17)9-14/h2-10,12-13,20-21H,11H2,1H3
InChIKeyXMPPLVRIIFZKBP-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.79
Rot. Bonds4

About 3-[1-(isoquinolin-6-ylmethylamino)ethyl]phenol

3-[1-(isoquinolin-6-ylmethylamino)ethyl]phenol (PubChem CID 107037984) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-[1-(isoquinolin-6-ylmethylamino)ethyl]phenol.

Molecular Properties

Compound Name3-[1-(isoquinolin-6-ylmethylamino)ethyl]phenol
PubChem CID107037984
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name3-[1-(isoquinolin-6-ylmethylamino)ethyl]phenol
SMILESCC(NCc1ccc2cnccc2c1)c1cccc(O)c1
InChIInChI=1S/C18H18N2O/c1-13(15-3-2-4-18(21)10-15)20-11-14-5-6-17-12-19-8-7-16(17)9-14/h2-10,12-13,20-21H,11H2,1H3
InChIKeyXMPPLVRIIFZKBP-UHFFFAOYSA-N
XLogP3.79
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-N-(isoquinolin-6-ylmethyl)-1-thiophen-2-ylethanamine
CID 107038718
(1R,6R)-6-(isoquinolin-6-ylmethylamino)-1-phenylheptan-1-ol;hydrochloride
CID 158232462
1-(1H-imidazol-2-yl)-N-(isoquinolin-6-ylmethyl)ethanamine
CID 107038994
3-[1-[[4-(dimethylamino)phenyl]methylamino]ethyl]phenol
CID 43205609
3-[1-[(4-cyclopropylphenyl)methylamino]ethyl]phenol
CID 79978926
methyl (2S)-2-(isoquinolin-6-ylmethylamino)propanoate
CID 107037943
3-[1-[(3,5-dichlorophenyl)methylamino]ethyl]phenol
CID 60790186
3-[[[(1R)-1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]amino]methyl]phenol
CID 95276770
4-[[1-(3-hydroxyphenyl)ethylamino]methyl]benzamide
CID 43791628
3-[1-(1H-imidazol-5-ylmethylamino)ethyl]phenol
CID 62761945
2-ethoxy-4-[[1-(3-hydroxyphenyl)ethylamino]methyl]phenol
CID 43748484
N-(isoquinolin-6-ylmethyl)heptan-2-amine
CID 107037843

Frequently Asked Questions

What is the IUPAC name of 3-[1-(isoquinolin-6-ylmethylamino)ethyl]phenol?
The IUPAC name of 3-[1-(isoquinolin-6-ylmethylamino)ethyl]phenol (CID 107037984) is 3-[1-(isoquinolin-6-ylmethylamino)ethyl]phenol.
What is the SMILES notation for 3-[1-(isoquinolin-6-ylmethylamino)ethyl]phenol?
The canonical SMILES for 3-[1-(isoquinolin-6-ylmethylamino)ethyl]phenol is CC(NCc1ccc2cnccc2c1)c1cccc(O)c1.
What is the InChIKey of 3-[1-(isoquinolin-6-ylmethylamino)ethyl]phenol?
The InChIKey is XMPPLVRIIFZKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-13(15-3-2-4-18(21)10-15)20-11-14-5-6-17-12-19-8-7-16(17)9-14/h2-10,12-13,20-21H,11H2,1H3.
What are the key properties of 3-[1-(isoquinolin-6-ylmethylamino)ethyl]phenol?
3-[1-(isoquinolin-6-ylmethylamino)ethyl]phenol has a molecular weight of 278.36 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(isoquinolin-6-ylmethylamino)ethyl]phenol is sourced from PubChem (CID 107037984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).