(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylphosphanylmethanone;N-methyl-N-propylbutan-1-amine

C20H35N2OP — CID 143738857

IUPAC(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylphosphanylmethanone;N-methyl-N-propylbutan-1-amine
SMILESCCCCN(C)CCC.CPC(=O)N1CCc2ccccc2C1C
InChIInChI=1S/C12H16NOP.C8H19N/c1-9-11-6-4-3-5-10(11)7-8-13(9)12(14)15-2;1-4-6-8-9(3)7-5-2/h3-6,9,15H,7-8H2,1-2H3;4-8H2,1-3H3
InChIKeyJOEFJXKPOZUQRQ-UHFFFAOYSA-N
MW350.49 g/mol
LogP5.16
Rot. Bonds6

About (1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylphosphanylmethanone;N-methyl-N-propylbutan-1-amine

(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylphosphanylmethanone;N-methyl-N-propylbutan-1-amine (PubChem CID 143738857) has the molecular formula C20H35N2OP and a molecular weight of 350.49 g/mol. Its IUPAC name is (1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylphosphanylmethanone;N-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylphosphanylmethanone;N-methyl-N-propylbutan-1-amine
PubChem CID143738857
Molecular FormulaC20H35N2OP
Molecular Weight350.49 g/mol
Exact Mass350.25
IUPAC Name(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylphosphanylmethanone;N-methyl-N-propylbutan-1-amine
SMILESCCCCN(C)CCC.CPC(=O)N1CCc2ccccc2C1C
InChIInChI=1S/C12H16NOP.C8H19N/c1-9-11-6-4-3-5-10(11)7-8-13(9)12(14)15-2;1-4-6-8-9(3)7-5-2/h3-6,9,15H,7-8H2,1-2H3;4-8H2,1-3H3
InChIKeyJOEFJXKPOZUQRQ-UHFFFAOYSA-N
XLogP5.16
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.49
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylphosphanylmethanone;N-methyl-N-propylbutan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

N-butyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]heptanamide
CID 42710652
N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-pentylpentanamide
CID 42710688
2,2-dichloro-N-hexyl-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]acetamide
CID 42710873
[4-(aminomethyl)phenyl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 119320591
3-(2,6-dimethylphenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea
CID 42710908
furan-3-yl-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 53194905
2-[butyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 78791109
3-(4-ethylphenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea
CID 42710910
3-(2-bromophenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea
CID 42710904
N-butyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989143
N-(2-methoxyethyl)-N-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]propanamide
CID 42710571
1-(1-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)octan-1-one
CID 70518138

Frequently Asked Questions

What is the IUPAC name of (1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylphosphanylmethanone;N-methyl-N-propylbutan-1-amine?
The IUPAC name of (1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylphosphanylmethanone;N-methyl-N-propylbutan-1-amine (CID 143738857) is (1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylphosphanylmethanone;N-methyl-N-propylbutan-1-amine.
What is the SMILES notation for (1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylphosphanylmethanone;N-methyl-N-propylbutan-1-amine?
The canonical SMILES for (1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylphosphanylmethanone;N-methyl-N-propylbutan-1-amine is CCCCN(C)CCC.CPC(=O)N1CCc2ccccc2C1C.
What is the InChIKey of (1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylphosphanylmethanone;N-methyl-N-propylbutan-1-amine?
The InChIKey is JOEFJXKPOZUQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NOP.C8H19N/c1-9-11-6-4-3-5-10(11)7-8-13(9)12(14)15-2;1-4-6-8-9(3)7-5-2/h3-6,9,15H,7-8H2,1-2H3;4-8H2,1-3H3.
What are the key properties of (1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylphosphanylmethanone;N-methyl-N-propylbutan-1-amine?
(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylphosphanylmethanone;N-methyl-N-propylbutan-1-amine has a molecular weight of 350.49 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylphosphanylmethanone;N-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 143738857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).