N-methyl-1-[2-(2-propylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine

C16H26N2O2S — CID 106725757

IUPACN-methyl-1-[2-(2-propylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine
SMILESCCCS(=O)(=O)CCN1Cc2ccccc2CC1CNC
InChIInChI=1S/C16H26N2O2S/c1-3-9-21(19,20)10-8-18-13-15-7-5-4-6-14(15)11-16(18)12-17-2/h4-7,16-17H,3,8-13H2,1-2H3
InChIKeyVNLZMKJJPDPUNQ-UHFFFAOYSA-N
MW310.46 g/mol
LogP1.46
Rot. Bonds7

About N-methyl-1-[2-(2-propylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine

N-methyl-1-[2-(2-propylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine (PubChem CID 106725757) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is N-methyl-1-[2-(2-propylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[2-(2-propylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine
PubChem CID106725757
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC NameN-methyl-1-[2-(2-propylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine
SMILESCCCS(=O)(=O)CCN1Cc2ccccc2CC1CNC
InChIInChI=1S/C16H26N2O2S/c1-3-9-21(19,20)10-8-18-13-15-7-5-4-6-14(15)11-16(18)12-17-2/h4-7,16-17H,3,8-13H2,1-2H3
InChIKeyVNLZMKJJPDPUNQ-UHFFFAOYSA-N
XLogP1.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3,3-dimethylbutyl)-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine
CID 55065813
1-[2-(3-methoxypropyl)-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine
CID 62342338
1-[2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine
CID 62342339
N-methyl-1-[2-[2-(2-methylpropoxy)ethyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanamine
CID 106453466
1-[2-[(4-iodophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine
CID 65478020
N-methyl-1-[2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine
CID 62343135
2-(3-ethylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65098403
3-[3-(methylaminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1H-pyrazin-2-one
CID 114571257
3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline
CID 22891660
2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]hexanoic acid
CID 142749365
5-chloro-2-methoxy-N-[[(3S)-2-propyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]benzamide
CID 139612767
2-(2-sulfamoylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 114385367

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-(2-propylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine?
The IUPAC name of N-methyl-1-[2-(2-propylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine (CID 106725757) is N-methyl-1-[2-(2-propylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine.
What is the SMILES notation for N-methyl-1-[2-(2-propylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine?
The canonical SMILES for N-methyl-1-[2-(2-propylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine is CCCS(=O)(=O)CCN1Cc2ccccc2CC1CNC.
What is the InChIKey of N-methyl-1-[2-(2-propylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine?
The InChIKey is VNLZMKJJPDPUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-3-9-21(19,20)10-8-18-13-15-7-5-4-6-14(15)11-16(18)12-17-2/h4-7,16-17H,3,8-13H2,1-2H3.
What are the key properties of N-methyl-1-[2-(2-propylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine?
N-methyl-1-[2-(2-propylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine has a molecular weight of 310.46 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-(2-propylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanamine is sourced from PubChem (CID 106725757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).