N,N-dimethyl-1-pyridin-3-yl-1,4-dihydroisoquinolin-3-amine;hydrate;dihydrochloride

C16H21Cl2N3O — CID 70407102

IUPACN,N-dimethyl-1-pyridin-3-yl-1,4-dihydroisoquinolin-3-amine;hydrate;dihydrochloride
SMILESCN(C)C1=NC(c2cccnc2)c2ccccc2C1.Cl.Cl.O
InChIInChI=1S/C16H17N3.2ClH.H2O/c1-19(2)15-10-12-6-3-4-8-14(12)16(18-15)13-7-5-9-17-11-13;;;/h3-9,11,16H,10H2,1-2H3;2*1H;1H2
InChIKeyYIFSUOJNWWGWDY-UHFFFAOYSA-N
MW342.27 g/mol
LogP2.71
Rot. Bonds1

About N,N-dimethyl-1-pyridin-3-yl-1,4-dihydroisoquinolin-3-amine;hydrate;dihydrochloride

N,N-dimethyl-1-pyridin-3-yl-1,4-dihydroisoquinolin-3-amine;hydrate;dihydrochloride (PubChem CID 70407102) has the molecular formula C16H21Cl2N3O and a molecular weight of 342.27 g/mol. Its IUPAC name is N,N-dimethyl-1-pyridin-3-yl-1,4-dihydroisoquinolin-3-amine;hydrate;dihydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-1-pyridin-3-yl-1,4-dihydroisoquinolin-3-amine;hydrate;dihydrochloride
PubChem CID70407102
Molecular FormulaC16H21Cl2N3O
Molecular Weight342.27 g/mol
Exact Mass341.11
IUPAC NameN,N-dimethyl-1-pyridin-3-yl-1,4-dihydroisoquinolin-3-amine;hydrate;dihydrochloride
SMILESCN(C)C1=NC(c2cccnc2)c2ccccc2C1.Cl.Cl.O
InChIInChI=1S/C16H17N3.2ClH.H2O/c1-19(2)15-10-12-6-3-4-8-14(12)16(18-15)13-7-5-9-17-11-13;;;/h3-9,11,16H,10H2,1-2H3;2*1H;1H2
InChIKeyYIFSUOJNWWGWDY-UHFFFAOYSA-N
XLogP2.71
TPSA59.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

bis(1-(2-bromophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine);hydrate;dihydrochloride
CID 70456681
(1R)-1-pyridin-3-yl-2,3-dihydro-1H-isoindole
CID 177219714
3-pyridin-3-yl-3,4-dihydroisoquinolin-1-amine;hydrochloride
CID 18785968
3-methyl-2-pyridin-3-yl-3,4-dihydro-2H-naphthalen-1-one
CID 11586733
(2R,3S)-3-methyl-2-pyridin-3-yl-2,3-dihydroinden-1-one
CID 125481336
1-methyl-2-pyridin-3-ylcyclopropane-1-carbonitrile
CID 116842082
(2S)-1-pyridin-3-yl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 176872171
N,N-dimethylpyridin-3-amine;hydrochloride
CID 23028557
3-[(1R,2R)-2-methylcyclopropyl]pyridine
CID 59474162
3-[3-(3,5-dipyridin-3-ylcyclohexyl)-5-pyridin-3-ylcyclohexyl]pyridine
CID 58652188
3-(9H-fluoren-9-ylmethyl)pyridine
CID 141318788
N,N-diethyl-2-(2-oxido-1-pyridin-3-yl-1,3-dihydroisoindol-2-ium-2-yl)ethanamine
CID 88652525

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-pyridin-3-yl-1,4-dihydroisoquinolin-3-amine;hydrate;dihydrochloride?
The IUPAC name of N,N-dimethyl-1-pyridin-3-yl-1,4-dihydroisoquinolin-3-amine;hydrate;dihydrochloride (CID 70407102) is N,N-dimethyl-1-pyridin-3-yl-1,4-dihydroisoquinolin-3-amine;hydrate;dihydrochloride.
What is the SMILES notation for N,N-dimethyl-1-pyridin-3-yl-1,4-dihydroisoquinolin-3-amine;hydrate;dihydrochloride?
The canonical SMILES for N,N-dimethyl-1-pyridin-3-yl-1,4-dihydroisoquinolin-3-amine;hydrate;dihydrochloride is CN(C)C1=NC(c2cccnc2)c2ccccc2C1.Cl.Cl.O.
What is the InChIKey of N,N-dimethyl-1-pyridin-3-yl-1,4-dihydroisoquinolin-3-amine;hydrate;dihydrochloride?
The InChIKey is YIFSUOJNWWGWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3.2ClH.H2O/c1-19(2)15-10-12-6-3-4-8-14(12)16(18-15)13-7-5-9-17-11-13;;;/h3-9,11,16H,10H2,1-2H3;2*1H;1H2.
What are the key properties of N,N-dimethyl-1-pyridin-3-yl-1,4-dihydroisoquinolin-3-amine;hydrate;dihydrochloride?
N,N-dimethyl-1-pyridin-3-yl-1,4-dihydroisoquinolin-3-amine;hydrate;dihydrochloride has a molecular weight of 342.27 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-pyridin-3-yl-1,4-dihydroisoquinolin-3-amine;hydrate;dihydrochloride is sourced from PubChem (CID 70407102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).