(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-tert-butylphenyl)methanone

C20H24N2O — CID 28707230

IUPAC(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCc3ccc(N)cc3C2)cc1
InChIInChI=1S/C20H24N2O/c1-20(2,3)17-7-4-15(5-8-17)19(23)22-11-10-14-6-9-18(21)12-16(14)13-22/h4-9,12H,10-11,13,21H2,1-3H3
InChIKeyOSGCMFFDIDBMKU-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.76
Rot. Bonds1

About (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-tert-butylphenyl)methanone

(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-tert-butylphenyl)methanone (PubChem CID 28707230) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-tert-butylphenyl)methanone.

Molecular Properties

Compound Name(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-tert-butylphenyl)methanone
PubChem CID28707230
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCc3ccc(N)cc3C2)cc1
InChIInChI=1S/C20H24N2O/c1-20(2,3)17-7-4-15(5-8-17)19(23)22-11-10-14-6-9-18(21)12-16(14)13-22/h4-9,12H,10-11,13,21H2,1-3H3
InChIKeyOSGCMFFDIDBMKU-UHFFFAOYSA-N
XLogP3.76
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.76
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

(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 28707219
2-(4-tert-butylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294078
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-fluoro-3-pyridinyl)methanone
CID 104785439
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-chloro-4-methylphenyl)methanone
CID 106860424
1-(8-amino-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 70564314
(5-amino-1,3-dihydroisoindol-2-yl)-(4-propan-2-ylphenyl)methanone
CID 66000487
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dihydroxyphenyl)methanone
CID 107721490
(3-aminophenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 60962963
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3,6-dimethylpyridazin-4-yl)methanone
CID 104669275
(4-tert-butylphenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 110473575
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789

Frequently Asked Questions

What is the IUPAC name of (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-tert-butylphenyl)methanone?
The IUPAC name of (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-tert-butylphenyl)methanone (CID 28707230) is (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-tert-butylphenyl)methanone.
What is the SMILES notation for (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-tert-butylphenyl)methanone?
The canonical SMILES for (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-tert-butylphenyl)methanone is CC(C)(C)c1ccc(C(=O)N2CCc3ccc(N)cc3C2)cc1.
What is the InChIKey of (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-tert-butylphenyl)methanone?
The InChIKey is OSGCMFFDIDBMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O/c1-20(2,3)17-7-4-15(5-8-17)19(23)22-11-10-14-6-9-18(21)12-16(14)13-22/h4-9,12H,10-11,13,21H2,1-3H3.
What are the key properties of (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-tert-butylphenyl)methanone?
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-tert-butylphenyl)methanone has a molecular weight of 308.43 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-tert-butylphenyl)methanone is sourced from PubChem (CID 28707230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).