(5-amino-1,3-dihydroisoindol-2-yl)-(4-propan-2-ylphenyl)methanone

C18H20N2O — CID 66000487

IUPAC(5-amino-1,3-dihydroisoindol-2-yl)-(4-propan-2-ylphenyl)methanone
SMILESCC(C)c1ccc(C(=O)N2Cc3ccc(N)cc3C2)cc1
InChIInChI=1S/C18H20N2O/c1-12(2)13-3-5-14(6-4-13)18(21)20-10-15-7-8-17(19)9-16(15)11-20/h3-9,12H,10-11,19H2,1-2H3
InChIKeyULETVIIWNJWIBU-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.55
Rot. Bonds2

About (5-amino-1,3-dihydroisoindol-2-yl)-(4-propan-2-ylphenyl)methanone

(5-amino-1,3-dihydroisoindol-2-yl)-(4-propan-2-ylphenyl)methanone (PubChem CID 66000487) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is (5-amino-1,3-dihydroisoindol-2-yl)-(4-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name(5-amino-1,3-dihydroisoindol-2-yl)-(4-propan-2-ylphenyl)methanone
PubChem CID66000487
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name(5-amino-1,3-dihydroisoindol-2-yl)-(4-propan-2-ylphenyl)methanone
SMILESCC(C)c1ccc(C(=O)N2Cc3ccc(N)cc3C2)cc1
InChIInChI=1S/C18H20N2O/c1-12(2)13-3-5-14(6-4-13)18(21)20-10-15-7-8-17(19)9-16(15)11-20/h3-9,12H,10-11,19H2,1-2H3
InChIKeyULETVIIWNJWIBU-UHFFFAOYSA-N
XLogP3.55
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.55
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

1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylpropan-1-one
CID 66000085
(5-amino-1,3-dihydroisoindol-2-yl)-(4-chloro-3-fluorophenyl)methanone
CID 107997623
(5-amino-1,3-dihydroisoindol-2-yl)-(3,5-dibromophenyl)methanone
CID 107971057
(5-amino-1,3-dihydroisoindol-2-yl)-(3-bromo-5-methylphenyl)methanone
CID 104850614
(5-amino-1,3-dihydroisoindol-2-yl)-(5-methyl-3-pyridinyl)methanone
CID 66000096
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-tert-butylphenyl)methanone
CID 28707230
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 28707219
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 55574956
1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methyl-3-methylsulfanylpropan-1-one
CID 114221708
(3-methylazetidin-1-yl)-(4-propan-2-ylphenyl)methanone
CID 176864535
(4-aminopiperidin-1-yl)-(4-propan-2-ylphenyl)methanone
CID 18071748
(4-methylpiperazin-1-yl)-[4-(4-propan-2-ylphenyl)phenyl]methanone
CID 59232586

Frequently Asked Questions

What is the IUPAC name of (5-amino-1,3-dihydroisoindol-2-yl)-(4-propan-2-ylphenyl)methanone?
The IUPAC name of (5-amino-1,3-dihydroisoindol-2-yl)-(4-propan-2-ylphenyl)methanone (CID 66000487) is (5-amino-1,3-dihydroisoindol-2-yl)-(4-propan-2-ylphenyl)methanone.
What is the SMILES notation for (5-amino-1,3-dihydroisoindol-2-yl)-(4-propan-2-ylphenyl)methanone?
The canonical SMILES for (5-amino-1,3-dihydroisoindol-2-yl)-(4-propan-2-ylphenyl)methanone is CC(C)c1ccc(C(=O)N2Cc3ccc(N)cc3C2)cc1.
What is the InChIKey of (5-amino-1,3-dihydroisoindol-2-yl)-(4-propan-2-ylphenyl)methanone?
The InChIKey is ULETVIIWNJWIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-12(2)13-3-5-14(6-4-13)18(21)20-10-15-7-8-17(19)9-16(15)11-20/h3-9,12H,10-11,19H2,1-2H3.
What are the key properties of (5-amino-1,3-dihydroisoindol-2-yl)-(4-propan-2-ylphenyl)methanone?
(5-amino-1,3-dihydroisoindol-2-yl)-(4-propan-2-ylphenyl)methanone has a molecular weight of 280.37 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1,3-dihydroisoindol-2-yl)-(4-propan-2-ylphenyl)methanone is sourced from PubChem (CID 66000487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).