(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone

C17H18N2O — CID 114523312

IUPAC(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCc3cccc(N)c3C2)cc1
InChIInChI=1S/C17H18N2O/c1-12-5-7-14(8-6-12)17(20)19-10-9-13-3-2-4-16(18)15(13)11-19/h2-8H,9-11,18H2,1H3
InChIKeyTYWKHUNEWJNMPP-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.78
Rot. Bonds1

About (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone

(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone (PubChem CID 114523312) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone.

Molecular Properties

Compound Name(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone
PubChem CID114523312
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCc3cccc(N)c3C2)cc1
InChIInChI=1S/C17H18N2O/c1-12-5-7-14(8-6-12)17(20)19-10-9-13-3-2-4-16(18)15(13)11-19/h2-8H,9-11,18H2,1H3
InChIKeyTYWKHUNEWJNMPP-UHFFFAOYSA-N
XLogP2.78
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylsulfanylphenyl)methanone
CID 114523302
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-chloro-3-methylphenyl)methanone
CID 114523396
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1,5-dimethylpyrrol-2-yl)methanone
CID 114522696
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-hydroxy-2-methylphenyl)methanone
CID 107672290
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-pyridazin-4-ylmethanone
CID 114522694
ethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114523491
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-hydroxyphenyl)methanone
CID 114523200
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-1,2-oxazol-5-yl)methanone
CID 114522729
3-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile
CID 114523287
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-3-yl)methanone
CID 103121100
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-4-methylthiophen-2-yl)methanone
CID 114522957
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-2-ylmethanone
CID 114523309

Frequently Asked Questions

What is the IUPAC name of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone?
The IUPAC name of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone (CID 114523312) is (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone.
What is the SMILES notation for (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone?
The canonical SMILES for (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCc3cccc(N)c3C2)cc1.
What is the InChIKey of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone?
The InChIKey is TYWKHUNEWJNMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-12-5-7-14(8-6-12)17(20)19-10-9-13-3-2-4-16(18)15(13)11-19/h2-8H,9-11,18H2,1H3.
What are the key properties of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone?
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone has a molecular weight of 266.34 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone is sourced from PubChem (CID 114523312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).