2-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenol

C18H22N2O — CID 61019002

IUPAC2-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenol
SMILESCCC(c1ccccc1O)N1CCc2c(N)cccc2C1
InChIInChI=1S/C18H22N2O/c1-2-17(15-7-3-4-9-18(15)21)20-11-10-14-13(12-20)6-5-8-16(14)19/h3-9,17,21H,2,10-12,19H2,1H3
InChIKeyUUVBYQNUWCHVOL-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.48
Rot. Bonds3

About 2-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenol

2-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenol (PubChem CID 61019002) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenol.

Molecular Properties

Compound Name2-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenol
PubChem CID61019002
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name2-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenol
SMILESCCC(c1ccccc1O)N1CCc2c(N)cccc2C1
InChIInChI=1S/C18H22N2O/c1-2-17(15-7-3-4-9-18(15)21)20-11-10-14-13(12-20)6-5-8-16(14)19/h3-9,17,21H,2,10-12,19H2,1H3
InChIKeyUUVBYQNUWCHVOL-UHFFFAOYSA-N
XLogP3.48
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenol?
The IUPAC name of 2-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenol (CID 61019002) is 2-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenol.
What is the SMILES notation for 2-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenol?
The canonical SMILES for 2-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenol is CCC(c1ccccc1O)N1CCc2c(N)cccc2C1.
What is the InChIKey of 2-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenol?
The InChIKey is UUVBYQNUWCHVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-2-17(15-7-3-4-9-18(15)21)20-11-10-14-13(12-20)6-5-8-16(14)19/h3-9,17,21H,2,10-12,19H2,1H3.
What are the key properties of 2-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenol?
2-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenol has a molecular weight of 282.39 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenol is sourced from PubChem (CID 61019002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).