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

C23H25NO2 — CID 86035761

IUPAC2-(benzylamino)-7-(4-methylpentyl)naphthalene-1,4-dione
SMILESCC(C)CCCc1ccc2c(c1)C(=O)C(NCc1ccccc1)=CC2=O
InChIInChI=1S/C23H25NO2/c1-16(2)7-6-10-17-11-12-19-20(13-17)23(26)21(14-22(19)25)24-15-18-8-4-3-5-9-18/h3-5,8-9,11-14,16,24H,6-7,10,15H2,1-2H3
InChIKeyCAIAUWZICBYRTH-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.72
Rot. Bonds7

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

2-(benzylamino)-7-(4-methylpentyl)naphthalene-1,4-dione (PubChem CID 86035761) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-(benzylamino)-7-(4-methylpentyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(benzylamino)-7-(4-methylpentyl)naphthalene-1,4-dione
PubChem CID86035761
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name2-(benzylamino)-7-(4-methylpentyl)naphthalene-1,4-dione
SMILESCC(C)CCCc1ccc2c(c1)C(=O)C(NCc1ccccc1)=CC2=O
InChIInChI=1S/C23H25NO2/c1-16(2)7-6-10-17-11-12-19-20(13-17)23(26)21(14-22(19)25)24-15-18-8-4-3-5-9-18/h3-5,8-9,11-14,16,24H,6-7,10,15H2,1-2H3
InChIKeyCAIAUWZICBYRTH-UHFFFAOYSA-N
XLogP4.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.72
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-Methylamino-1,4-naphthoquinone
CID 464135
1,4-Naphthoquinone, 2-(cyclohexylmethylamino)-
CID 32141
1,4-Naphthoquinone, 2-(isopropylamino)-
CID 42612
Ppm-18
CID 4882
4-(Butylamino)naphthalene-1,2-dione
CID 3095210
Ripgbm
CID 3793001
3-(Aminomethyl)-2-isobutyl-1-oxo-4-phenyl-1,2-dihydroisoquinoline-6-carboxamide
CID 9928326
3-(Aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride
CID 22175262
4-(Benzylamino)naphthalene-1,2-dione
CID 3095209
2-[(2-Phenylethyl)amino]naphthoquinone
CID 304447
2-(Ethylamino)naphthalene-1,4-dione
CID 312577
2-(Propylamino)naphthalene-1,4-dione
CID 349505

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-7-(4-methylpentyl)naphthalene-1,4-dione?
The IUPAC name of 2-(benzylamino)-7-(4-methylpentyl)naphthalene-1,4-dione (CID 86035761) is 2-(benzylamino)-7-(4-methylpentyl)naphthalene-1,4-dione.
What is the SMILES notation for 2-(benzylamino)-7-(4-methylpentyl)naphthalene-1,4-dione?
The canonical SMILES for 2-(benzylamino)-7-(4-methylpentyl)naphthalene-1,4-dione is CC(C)CCCc1ccc2c(c1)C(=O)C(NCc1ccccc1)=CC2=O.
What is the InChIKey of 2-(benzylamino)-7-(4-methylpentyl)naphthalene-1,4-dione?
The InChIKey is CAIAUWZICBYRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2/c1-16(2)7-6-10-17-11-12-19-20(13-17)23(26)21(14-22(19)25)24-15-18-8-4-3-5-9-18/h3-5,8-9,11-14,16,24H,6-7,10,15H2,1-2H3.
What are the key properties of 2-(benzylamino)-7-(4-methylpentyl)naphthalene-1,4-dione?
2-(benzylamino)-7-(4-methylpentyl)naphthalene-1,4-dione has a molecular weight of 347.46 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-7-(4-methylpentyl)naphthalene-1,4-dione is sourced from PubChem (CID 86035761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).