2-(3-methylanilino)-3-(2-methylprop-1-enyl)naphthalene-1,4-dione

C21H19NO2 — CID 45257822

IUPAC2-(3-methylanilino)-3-(2-methylprop-1-enyl)naphthalene-1,4-dione
SMILESCC(C)=CC1=C(Nc2cccc(C)c2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19NO2/c1-13(2)11-18-19(22-15-8-6-7-14(3)12-15)21(24)17-10-5-4-9-16(17)20(18)23/h4-12,22H,1-3H3
InChIKeyUUVRWBZZLBCMKM-UHFFFAOYSA-N
MW317.39 g/mol
LogP4.71
Rot. Bonds3

About 2-(3-methylanilino)-3-(2-methylprop-1-enyl)naphthalene-1,4-dione

2-(3-methylanilino)-3-(2-methylprop-1-enyl)naphthalene-1,4-dione (PubChem CID 45257822) has the molecular formula C21H19NO2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-(3-methylanilino)-3-(2-methylprop-1-enyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(3-methylanilino)-3-(2-methylprop-1-enyl)naphthalene-1,4-dione
PubChem CID45257822
Molecular FormulaC21H19NO2
Molecular Weight317.39 g/mol
Exact Mass317.14
IUPAC Name2-(3-methylanilino)-3-(2-methylprop-1-enyl)naphthalene-1,4-dione
SMILESCC(C)=CC1=C(Nc2cccc(C)c2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19NO2/c1-13(2)11-18-19(22-15-8-6-7-14(3)12-15)21(24)17-10-5-4-9-16(17)20(18)23/h4-12,22H,1-3H3
InChIKeyUUVRWBZZLBCMKM-UHFFFAOYSA-N
XLogP4.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
CID 19209254
2-(3-methylanilino)naphthalene-1,4-dione
CID 10515679
2-(4-methylpyridin-1-ium-1-yl)-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
CID 4545636
N-(3-methylphenyl)-9-oxofluorene-2-carboxamide
CID 42064187
N-(3-methylphenyl)acetamide
CID 10843
2-(3,5-dimethylanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
CID 4040800
1,1'-biphenyl;3-methyl-N-phenylaniline
CID 19838437
2-benzylidene-N-(3-methylphenyl)-3-oxobutanamide
CID 78119677
1,4-bis(4-butylanilino)anthracene-9,10-dione;1,4-bis(3-methylanilino)anthracene-9,10-dione
CID 159658247
(3-methylphenyl)sulfamic acid
CID 10307955
N-[4-(4-anilinophenyl)phenyl]-3-methylaniline
CID 90221896
2-methylpropane;1,1,1-trifluoro-N-(3-methylphenyl)methanesulfonamide
CID 142166651

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylanilino)-3-(2-methylprop-1-enyl)naphthalene-1,4-dione?
The IUPAC name of 2-(3-methylanilino)-3-(2-methylprop-1-enyl)naphthalene-1,4-dione (CID 45257822) is 2-(3-methylanilino)-3-(2-methylprop-1-enyl)naphthalene-1,4-dione.
What is the SMILES notation for 2-(3-methylanilino)-3-(2-methylprop-1-enyl)naphthalene-1,4-dione?
The canonical SMILES for 2-(3-methylanilino)-3-(2-methylprop-1-enyl)naphthalene-1,4-dione is CC(C)=CC1=C(Nc2cccc(C)c2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(3-methylanilino)-3-(2-methylprop-1-enyl)naphthalene-1,4-dione?
The InChIKey is UUVRWBZZLBCMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2/c1-13(2)11-18-19(22-15-8-6-7-14(3)12-15)21(24)17-10-5-4-9-16(17)20(18)23/h4-12,22H,1-3H3.
What are the key properties of 2-(3-methylanilino)-3-(2-methylprop-1-enyl)naphthalene-1,4-dione?
2-(3-methylanilino)-3-(2-methylprop-1-enyl)naphthalene-1,4-dione has a molecular weight of 317.39 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylanilino)-3-(2-methylprop-1-enyl)naphthalene-1,4-dione is sourced from PubChem (CID 45257822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).