4-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylaniline

C17H20N2 — CID 110454622

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(N2CCc3ccccc3C2)cc1
InChIInChI=1S/C17H20N2/c1-18(2)16-7-9-17(10-8-16)19-12-11-14-5-3-4-6-15(14)13-19/h3-10H,11-13H2,1-2H3
InChIKeyIQUCEEMATSVYSH-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.32
Rot. Bonds2

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylaniline

4-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylaniline (PubChem CID 110454622) has the molecular formula C17H20N2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylaniline
PubChem CID110454622
Molecular FormulaC17H20N2
Molecular Weight252.36 g/mol
Exact Mass252.16
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(N2CCc3ccccc3C2)cc1
InChIInChI=1S/C17H20N2/c1-18(2)16-7-9-17(10-8-16)19-12-11-14-5-3-4-6-15(14)13-19/h3-10H,11-13H2,1-2H3
InChIKeyIQUCEEMATSVYSH-UHFFFAOYSA-N
XLogP3.32
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-3,4-dihydro-1H-isoquinoline
CID 11321753
2-phenyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 21276884
2-[4-(dimethylsulfamoylamino)phenyl]-3,4-dihydro-1H-isoquinoline
CID 112983357
5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylaniline
CID 62911258
N-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methyl]propan-1-amine
CID 43280829
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethanone
CID 90895697
N,N-dimethyl-4-morpholin-4-ylaniline
CID 11264229
2-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline
CID 141294642
1-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]ethanol
CID 83132282
N,N-dimethyl-4-piperazin-1-ylaniline
CID 4738754
2-(2-pyrimidin-2-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline
CID 139461226
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-N,4-N,4-N-trimethyl-1,3,5-triazine-2,4-diamine
CID 80751354

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylaniline?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylaniline (CID 110454622) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylaniline is CN(C)c1ccc(N2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylaniline?
The InChIKey is IQUCEEMATSVYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2/c1-18(2)16-7-9-17(10-8-16)19-12-11-14-5-3-4-6-15(14)13-19/h3-10H,11-13H2,1-2H3.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylaniline?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylaniline has a molecular weight of 252.36 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylaniline is sourced from PubChem (CID 110454622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).