4-[1-[2-(dimethylamino)ethylamino]-3-(4-hydroxyphenyl)isoquinolin-4-yl]phenol

C25H25N3O2 — CID 136832517

IUPAC4-[1-[2-(dimethylamino)ethylamino]-3-(4-hydroxyphenyl)isoquinolin-4-yl]phenol
SMILESCN(C)CCNc1nc(-c2ccc(O)cc2)c(-c2ccc(O)cc2)c2ccccc12
InChIInChI=1S/C25H25N3O2/c1-28(2)16-15-26-25-22-6-4-3-5-21(22)23(17-7-11-19(29)12-8-17)24(27-25)18-9-13-20(30)14-10-18/h3-14,29-30H,15-16H2,1-2H3,(H,26,27)
InChIKeyDMDBSBNBRLTYQR-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.95
Rot. Bonds6

About 4-[1-[2-(dimethylamino)ethylamino]-3-(4-hydroxyphenyl)isoquinolin-4-yl]phenol

4-[1-[2-(dimethylamino)ethylamino]-3-(4-hydroxyphenyl)isoquinolin-4-yl]phenol (PubChem CID 136832517) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 4-[1-[2-(dimethylamino)ethylamino]-3-(4-hydroxyphenyl)isoquinolin-4-yl]phenol.

Molecular Properties

Compound Name4-[1-[2-(dimethylamino)ethylamino]-3-(4-hydroxyphenyl)isoquinolin-4-yl]phenol
PubChem CID136832517
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name4-[1-[2-(dimethylamino)ethylamino]-3-(4-hydroxyphenyl)isoquinolin-4-yl]phenol
SMILESCN(C)CCNc1nc(-c2ccc(O)cc2)c(-c2ccc(O)cc2)c2ccccc12
InChIInChI=1S/C25H25N3O2/c1-28(2)16-15-26-25-22-6-4-3-5-21(22)23(17-7-11-19(29)12-8-17)24(27-25)18-9-13-20(30)14-10-18/h3-14,29-30H,15-16H2,1-2H3,(H,26,27)
InChIKeyDMDBSBNBRLTYQR-UHFFFAOYSA-N
XLogP4.95
TPSA68.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-3,4-bis(4-methylphenyl)isoquinolin-1-amine
CID 122214707
N-tert-butyl-3,4-bis(4-methoxyphenyl)isoquinolin-1-amine
CID 122214708
N',N'-dimethyl-N-(3-methylquinoxalin-2-yl)ethane-1,2-diamine
CID 18549044
N-isoquinolin-1-yl-N',N'-dimethylethane-1,2-diamine;dihydrate;dihydrobromide
CID 51057783
N-(1H-indazol-3-yl)-N',N'-dimethylethane-1,2-diamine
CID 3068044
N',N'-dimethyl-N-(3-phenylquinoxalin-2-yl)propane-1,3-diamine
CID 18549017
5-[2-(dimethylamino)ethylamino]quinazolino[2,1-b]quinazolin-12-one
CID 134096041
4-[1-[2-(dimethylamino)ethylamino]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl]phenol
CID 155151706
N-(4-chloroquinazolin-2-yl)-N',N'-dimethylethane-1,2-diamine
CID 121205342
N',N'-dimethyl-N-(5-methylisoquinolin-1-yl)ethane-1,2-diamine
CID 143389811
N',N'-dimethyl-N-(2-thiophen-3-ylquinazolin-4-yl)propane-1,3-diamine
CID 156820966
N-[2-(2,4-dichlorophenyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine;hydrochloride
CID 18593626

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(dimethylamino)ethylamino]-3-(4-hydroxyphenyl)isoquinolin-4-yl]phenol?
The IUPAC name of 4-[1-[2-(dimethylamino)ethylamino]-3-(4-hydroxyphenyl)isoquinolin-4-yl]phenol (CID 136832517) is 4-[1-[2-(dimethylamino)ethylamino]-3-(4-hydroxyphenyl)isoquinolin-4-yl]phenol.
What is the SMILES notation for 4-[1-[2-(dimethylamino)ethylamino]-3-(4-hydroxyphenyl)isoquinolin-4-yl]phenol?
The canonical SMILES for 4-[1-[2-(dimethylamino)ethylamino]-3-(4-hydroxyphenyl)isoquinolin-4-yl]phenol is CN(C)CCNc1nc(-c2ccc(O)cc2)c(-c2ccc(O)cc2)c2ccccc12.
What is the InChIKey of 4-[1-[2-(dimethylamino)ethylamino]-3-(4-hydroxyphenyl)isoquinolin-4-yl]phenol?
The InChIKey is DMDBSBNBRLTYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-28(2)16-15-26-25-22-6-4-3-5-21(22)23(17-7-11-19(29)12-8-17)24(27-25)18-9-13-20(30)14-10-18/h3-14,29-30H,15-16H2,1-2H3,(H,26,27).
What are the key properties of 4-[1-[2-(dimethylamino)ethylamino]-3-(4-hydroxyphenyl)isoquinolin-4-yl]phenol?
4-[1-[2-(dimethylamino)ethylamino]-3-(4-hydroxyphenyl)isoquinolin-4-yl]phenol has a molecular weight of 399.49 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(dimethylamino)ethylamino]-3-(4-hydroxyphenyl)isoquinolin-4-yl]phenol is sourced from PubChem (CID 136832517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).