2-[(4-aminophenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione

C18H17NO2 — CID 67057841

IUPAC2-[(4-aminophenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione
SMILESCC1=C(Cc2ccc(N)cc2)C(=O)C2C=CC=CC2C1=O
InChIInChI=1S/C18H17NO2/c1-11-16(10-12-6-8-13(19)9-7-12)18(21)15-5-3-2-4-14(15)17(11)20/h2-9,14-15H,10,19H2,1H3
InChIKeyRVMBCURJHLFZEV-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.64
Rot. Bonds2

About 2-[(4-aminophenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione

2-[(4-aminophenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione (PubChem CID 67057841) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(4-aminophenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione
PubChem CID67057841
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name2-[(4-aminophenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione
SMILESCC1=C(Cc2ccc(N)cc2)C(=O)C2C=CC=CC2C1=O
InChIInChI=1S/C18H17NO2/c1-11-16(10-12-6-8-13(19)9-7-12)18(21)15-5-3-2-4-14(15)17(11)20/h2-9,14-15H,10,19H2,1H3
InChIKeyRVMBCURJHLFZEV-UHFFFAOYSA-N
XLogP2.64
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione?
The IUPAC name of 2-[(4-aminophenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione (CID 67057841) is 2-[(4-aminophenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione.
What is the SMILES notation for 2-[(4-aminophenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione?
The canonical SMILES for 2-[(4-aminophenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione is CC1=C(Cc2ccc(N)cc2)C(=O)C2C=CC=CC2C1=O.
What is the InChIKey of 2-[(4-aminophenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione?
The InChIKey is RVMBCURJHLFZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-11-16(10-12-6-8-13(19)9-7-12)18(21)15-5-3-2-4-14(15)17(11)20/h2-9,14-15H,10,19H2,1H3.
What are the key properties of 2-[(4-aminophenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione?
2-[(4-aminophenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione has a molecular weight of 279.34 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione is sourced from PubChem (CID 67057841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).