2-(ethylamino)-7-(4-methylpentyl)naphthalene-1,4-dione

C18H23NO2 — CID 86035639

IUPAC2-(ethylamino)-7-(4-methylpentyl)naphthalene-1,4-dione
SMILESCCNC1=CC(=O)c2ccc(CCCC(C)C)cc2C1=O
InChIInChI=1S/C18H23NO2/c1-4-19-16-11-17(20)14-9-8-13(7-5-6-12(2)3)10-15(14)18(16)21/h8-12,19H,4-7H2,1-3H3
InChIKeyBHUJJFAHXVXRBW-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.54
Rot. Bonds6

About 2-(ethylamino)-7-(4-methylpentyl)naphthalene-1,4-dione

2-(ethylamino)-7-(4-methylpentyl)naphthalene-1,4-dione (PubChem CID 86035639) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-(ethylamino)-7-(4-methylpentyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(ethylamino)-7-(4-methylpentyl)naphthalene-1,4-dione
PubChem CID86035639
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name2-(ethylamino)-7-(4-methylpentyl)naphthalene-1,4-dione
SMILESCCNC1=CC(=O)c2ccc(CCCC(C)C)cc2C1=O
InChIInChI=1S/C18H23NO2/c1-4-19-16-11-17(20)14-9-8-13(7-5-6-12(2)3)10-15(14)18(16)21/h8-12,19H,4-7H2,1-3H3
InChIKeyBHUJJFAHXVXRBW-UHFFFAOYSA-N
XLogP3.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-7-(4-methylpentyl)naphthalene-1,4-dione?
The IUPAC name of 2-(ethylamino)-7-(4-methylpentyl)naphthalene-1,4-dione (CID 86035639) is 2-(ethylamino)-7-(4-methylpentyl)naphthalene-1,4-dione.
What is the SMILES notation for 2-(ethylamino)-7-(4-methylpentyl)naphthalene-1,4-dione?
The canonical SMILES for 2-(ethylamino)-7-(4-methylpentyl)naphthalene-1,4-dione is CCNC1=CC(=O)c2ccc(CCCC(C)C)cc2C1=O.
What is the InChIKey of 2-(ethylamino)-7-(4-methylpentyl)naphthalene-1,4-dione?
The InChIKey is BHUJJFAHXVXRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-4-19-16-11-17(20)14-9-8-13(7-5-6-12(2)3)10-15(14)18(16)21/h8-12,19H,4-7H2,1-3H3.
What are the key properties of 2-(ethylamino)-7-(4-methylpentyl)naphthalene-1,4-dione?
2-(ethylamino)-7-(4-methylpentyl)naphthalene-1,4-dione has a molecular weight of 285.39 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-7-(4-methylpentyl)naphthalene-1,4-dione is sourced from PubChem (CID 86035639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).