1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorophenyl]-N-methylmethanamine

C17H18F2N2 — CID 63051592

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorophenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(N2CCc3ccccc3C2)c(F)c1
InChIInChI=1S/C17H18F2N2/c1-20-10-12-8-15(18)17(16(19)9-12)21-7-6-13-4-2-3-5-14(13)11-21/h2-5,8-9,20H,6-7,10-11H2,1H3
InChIKeyPXVUCWNALHAWGO-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.25
Rot. Bonds3

About 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorophenyl]-N-methylmethanamine

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorophenyl]-N-methylmethanamine (PubChem CID 63051592) has the molecular formula C17H18F2N2 and a molecular weight of 288.34 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorophenyl]-N-methylmethanamine
PubChem CID63051592
Molecular FormulaC17H18F2N2
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorophenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(N2CCc3ccccc3C2)c(F)c1
InChIInChI=1S/C17H18F2N2/c1-20-10-12-8-15(18)17(16(19)9-12)21-7-6-13-4-2-3-5-14(13)11-21/h2-5,8-9,20H,6-7,10-11H2,1H3
InChIKeyPXVUCWNALHAWGO-UHFFFAOYSA-N
XLogP3.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorobenzoic acid
CID 63077022
4-[2,6-difluoro-4-(methylaminomethyl)phenyl]piperazin-2-one
CID 55145830
N-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]ethanamine
CID 84753459
N-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3,5-difluorophenyl]methyl]ethanamine
CID 63051748
1-[4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorophenyl]-N-methylmethanamine
CID 63193329
N-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]butan-1-amine
CID 84753457
1-[3,5-difluoro-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-N-methylmethanamine
CID 63078033
1-[4-(2,6-dimethylmorpholin-4-yl)-3,5-difluorophenyl]-N-methylmethanamine
CID 63051245
N-methyl-1-[5-methyl-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-pyridinyl]methanamine
CID 80637891
[1-[2,6-difluoro-4-(methylaminomethyl)phenyl]pyrrolidin-3-yl]methanol
CID 112626635
1-[3,5-difluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-N-methylmethanamine
CID 66371529
N-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-fluorophenyl]methyl]ethanamine
CID 43313766

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorophenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorophenyl]-N-methylmethanamine (CID 63051592) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorophenyl]-N-methylmethanamine is CNCc1cc(F)c(N2CCc3ccccc3C2)c(F)c1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorophenyl]-N-methylmethanamine?
The InChIKey is PXVUCWNALHAWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2/c1-20-10-12-8-15(18)17(16(19)9-12)21-7-6-13-4-2-3-5-14(13)11-21/h2-5,8-9,20H,6-7,10-11H2,1H3.
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorophenyl]-N-methylmethanamine?
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorophenyl]-N-methylmethanamine has a molecular weight of 288.34 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorophenyl]-N-methylmethanamine is sourced from PubChem (CID 63051592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).