1-(5-anilino-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol

C19H25N3O — CID 155568483

IUPAC1-(5-anilino-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol
SMILESCNCC(O)CN1CCc2c(cccc2Nc2ccccc2)C1
InChIInChI=1S/C19H25N3O/c1-20-12-17(23)14-22-11-10-18-15(13-22)6-5-9-19(18)21-16-7-3-2-4-8-16/h2-9,17,20-21,23H,10-14H2,1H3
InChIKeyILMSCLZXPITTOT-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.37
Rot. Bonds6

About 1-(5-anilino-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol

1-(5-anilino-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol (PubChem CID 155568483) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is 1-(5-anilino-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-(5-anilino-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol
PubChem CID155568483
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name1-(5-anilino-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol
SMILESCNCC(O)CN1CCc2c(cccc2Nc2ccccc2)C1
InChIInChI=1S/C19H25N3O/c1-20-12-17(23)14-22-11-10-18-15(13-22)6-5-9-19(18)21-16-7-3-2-4-8-16/h2-9,17,20-21,23H,10-14H2,1H3
InChIKeyILMSCLZXPITTOT-UHFFFAOYSA-N
XLogP2.37
TPSA47.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-anilino-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol?
The IUPAC name of 1-(5-anilino-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol (CID 155568483) is 1-(5-anilino-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-(5-anilino-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-(5-anilino-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol is CNCC(O)CN1CCc2c(cccc2Nc2ccccc2)C1.
What is the InChIKey of 1-(5-anilino-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol?
The InChIKey is ILMSCLZXPITTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O/c1-20-12-17(23)14-22-11-10-18-15(13-22)6-5-9-19(18)21-16-7-3-2-4-8-16/h2-9,17,20-21,23H,10-14H2,1H3.
What are the key properties of 1-(5-anilino-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol?
1-(5-anilino-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol has a molecular weight of 311.43 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-anilino-3,4-dihydro-1H-isoquinolin-2-yl)-3-(methylamino)propan-2-ol is sourced from PubChem (CID 155568483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).