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

C13H22N3OP — CID 583559

IUPACN-[3,4-dihydro-1H-isoquinolin-2-yl(dimethylamino)phosphoryl]-N-methylmethanamine
SMILESCN(C)P(=O)(N(C)C)N1CCc2ccccc2C1
InChIInChI=1S/C13H22N3OP/c1-14(2)18(17,15(3)4)16-10-9-12-7-5-6-8-13(12)11-16/h5-8H,9-11H2,1-4H3
InChIKeyYFULETRRRHUSGX-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.28
Rot. Bonds3

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

N-[3,4-dihydro-1H-isoquinolin-2-yl(dimethylamino)phosphoryl]-N-methylmethanamine (PubChem CID 583559) has the molecular formula C13H22N3OP and a molecular weight of 267.31 g/mol. Its IUPAC name is N-[3,4-dihydro-1H-isoquinolin-2-yl(dimethylamino)phosphoryl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[3,4-dihydro-1H-isoquinolin-2-yl(dimethylamino)phosphoryl]-N-methylmethanamine
PubChem CID583559
Molecular FormulaC13H22N3OP
Molecular Weight267.31 g/mol
Exact Mass267.15
IUPAC NameN-[3,4-dihydro-1H-isoquinolin-2-yl(dimethylamino)phosphoryl]-N-methylmethanamine
SMILESCN(C)P(=O)(N(C)C)N1CCc2ccccc2C1
InChIInChI=1S/C13H22N3OP/c1-14(2)18(17,15(3)4)16-10-9-12-7-5-6-8-13(12)11-16/h5-8H,9-11H2,1-4H3
InChIKeyYFULETRRRHUSGX-UHFFFAOYSA-N
XLogP2.28
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
methane;2-methyl-3,4-dihydro-1H-isoquinoline
CID 161283116
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487
methanol;2-methyl-3,4-dihydro-1H-isoquinoline
CID 142001874
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethanone
CID 90895697
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-2-oxo-N-phenylacetamide
CID 3453763
N,N-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 18709604
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 5197459
N-(azetidin-3-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 66186857
N-butyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989143
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide
CID 30464642
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 1428300

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dihydro-1H-isoquinolin-2-yl(dimethylamino)phosphoryl]-N-methylmethanamine?
The IUPAC name of N-[3,4-dihydro-1H-isoquinolin-2-yl(dimethylamino)phosphoryl]-N-methylmethanamine (CID 583559) is N-[3,4-dihydro-1H-isoquinolin-2-yl(dimethylamino)phosphoryl]-N-methylmethanamine.
What is the SMILES notation for N-[3,4-dihydro-1H-isoquinolin-2-yl(dimethylamino)phosphoryl]-N-methylmethanamine?
The canonical SMILES for N-[3,4-dihydro-1H-isoquinolin-2-yl(dimethylamino)phosphoryl]-N-methylmethanamine is CN(C)P(=O)(N(C)C)N1CCc2ccccc2C1.
What is the InChIKey of N-[3,4-dihydro-1H-isoquinolin-2-yl(dimethylamino)phosphoryl]-N-methylmethanamine?
The InChIKey is YFULETRRRHUSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N3OP/c1-14(2)18(17,15(3)4)16-10-9-12-7-5-6-8-13(12)11-16/h5-8H,9-11H2,1-4H3.
What are the key properties of N-[3,4-dihydro-1H-isoquinolin-2-yl(dimethylamino)phosphoryl]-N-methylmethanamine?
N-[3,4-dihydro-1H-isoquinolin-2-yl(dimethylamino)phosphoryl]-N-methylmethanamine has a molecular weight of 267.31 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-dihydro-1H-isoquinolin-2-yl(dimethylamino)phosphoryl]-N-methylmethanamine is sourced from PubChem (CID 583559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).