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

C20H27N3O — CID 155549658

IUPAC1-[5-(benzylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(methylamino)propan-2-ol
SMILESCNCC(O)CN1CCc2c(cccc2NCc2ccccc2)C1
InChIInChI=1S/C20H27N3O/c1-21-13-18(24)15-23-11-10-19-17(14-23)8-5-9-20(19)22-12-16-6-3-2-4-7-16/h2-9,18,21-22,24H,10-15H2,1H3
InChIKeyYRUYMMWXYZARMX-UHFFFAOYSA-N
MW325.46 g/mol
LogP2.24
Rot. Bonds7

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

1-[5-(benzylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(methylamino)propan-2-ol (PubChem CID 155549658) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-[5-(benzylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[5-(benzylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(methylamino)propan-2-ol
PubChem CID155549658
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name1-[5-(benzylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(methylamino)propan-2-ol
SMILESCNCC(O)CN1CCc2c(cccc2NCc2ccccc2)C1
InChIInChI=1S/C20H27N3O/c1-21-13-18(24)15-23-11-10-19-17(14-23)8-5-9-20(19)22-12-16-6-3-2-4-7-16/h2-9,18,21-22,24H,10-15H2,1H3
InChIKeyYRUYMMWXYZARMX-UHFFFAOYSA-N
XLogP2.24
TPSA47.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(benzylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[5-(benzylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(methylamino)propan-2-ol (CID 155549658) is 1-[5-(benzylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[5-(benzylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[5-(benzylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(methylamino)propan-2-ol is CNCC(O)CN1CCc2c(cccc2NCc2ccccc2)C1.
What is the InChIKey of 1-[5-(benzylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(methylamino)propan-2-ol?
The InChIKey is YRUYMMWXYZARMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-21-13-18(24)15-23-11-10-19-17(14-23)8-5-9-20(19)22-12-16-6-3-2-4-7-16/h2-9,18,21-22,24H,10-15H2,1H3.
What are the key properties of 1-[5-(benzylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(methylamino)propan-2-ol?
1-[5-(benzylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(methylamino)propan-2-ol has a molecular weight of 325.46 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(benzylamino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 155549658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).