(3-aminophenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C16H16N2O2 — CID 60962963

IUPAC(3-aminophenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESNc1cccc(C(=O)N2CCc3ccc(O)cc3C2)c1
InChIInChI=1S/C16H16N2O2/c17-14-3-1-2-12(8-14)16(20)18-7-6-11-4-5-15(19)9-13(11)10-18/h1-5,8-9,19H,6-7,10,17H2
InChIKeyGEHDSMBRBMBTLU-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.17
Rot. Bonds1

About (3-aminophenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

(3-aminophenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 60962963) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is (3-aminophenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(3-aminophenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID60962963
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name(3-aminophenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESNc1cccc(C(=O)N2CCc3ccc(O)cc3C2)c1
InChIInChI=1S/C16H16N2O2/c17-14-3-1-2-12(8-14)16(20)18-7-6-11-4-5-15(19)9-13(11)10-18/h1-5,8-9,19H,6-7,10,17H2
InChIKeyGEHDSMBRBMBTLU-UHFFFAOYSA-N
XLogP2.17
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 28707219
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-3-ylmethanone
CID 47180831
(3-amino-2-chlorophenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 115930372
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dihydroxyphenyl)methanone
CID 107721490
(4-bromo-3-methylphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 115771056
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-hydroxy-2-methylphenyl)methanone
CID 82809173
(2,5-dihydroxyphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 107724119
(3-chloro-5-methylphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 81041263
furan-2-yl-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 47284651
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-tert-butylphenyl)methanone
CID 28707230
(3-aminophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 19842351
(3-aminophenyl)-(azocan-1-yl)methanone;hydrochloride
CID 119676424

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (3-aminophenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 60962963) is (3-aminophenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (3-aminophenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (3-aminophenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is Nc1cccc(C(=O)N2CCc3ccc(O)cc3C2)c1.
What is the InChIKey of (3-aminophenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is GEHDSMBRBMBTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c17-14-3-1-2-12(8-14)16(20)18-7-6-11-4-5-15(19)9-13(11)10-18/h1-5,8-9,19H,6-7,10,17H2.
What are the key properties of (3-aminophenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(3-aminophenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 268.32 g/mol, XLogP of 2.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 60962963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).