2-(benzylamino)-3-(propylamino)naphthalene-1,4-dione

C20H20N2O2 — CID 20725728

IUPAC2-(benzylamino)-3-(propylamino)naphthalene-1,4-dione
SMILESCCCNC1=C(NCc2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H20N2O2/c1-2-12-21-17-18(22-13-14-8-4-3-5-9-14)20(24)16-11-7-6-10-15(16)19(17)23/h3-11,21-22H,2,12-13H2,1H3
InChIKeyGOXSPCHBRSMVBH-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.07
Rot. Bonds6

About 2-(benzylamino)-3-(propylamino)naphthalene-1,4-dione

2-(benzylamino)-3-(propylamino)naphthalene-1,4-dione (PubChem CID 20725728) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-(benzylamino)-3-(propylamino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(benzylamino)-3-(propylamino)naphthalene-1,4-dione
PubChem CID20725728
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name2-(benzylamino)-3-(propylamino)naphthalene-1,4-dione
SMILESCCCNC1=C(NCc2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H20N2O2/c1-2-12-21-17-18(22-13-14-8-4-3-5-9-14)20(24)16-11-7-6-10-15(16)19(17)23/h3-11,21-22H,2,12-13H2,1H3
InChIKeyGOXSPCHBRSMVBH-UHFFFAOYSA-N
XLogP3.07
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(benzylamino)-4-(butylamino)anthracene-9,10-dione
CID 13380586
2-[(4-methoxyphenyl)methylamino]-3-phenylnaphthalene-1,4-dione
CID 70694292
N-benzylpropan-1-amine;ethane;propane
CID 145164103
2-bromo-3-(heptylamino)naphthalene-1,4-dione
CID 171665801
2-bromo-3-(octylamino)naphthalene-1,4-dione
CID 171665818
anthracene-9,10-dione;propane
CID 162068050
2-chloro-3-(1-phenylpropan-2-ylamino)naphthalene-1,4-dione
CID 67826530
6-N-benzyl-3,5-dichloro-2-N-propylpyridine-2,6-diamine
CID 102755576
2-(benzotriazol-1-yl)-3-(propylamino)naphthalene-1,4-dione
CID 4697714
1,4,5,8-tetrakis(benzylamino)anthracene-9,10-dione
CID 154150456
N-(benzylsulfonylmethyl)propan-1-amine
CID 173193480
N-benzylsulfinamoylpropan-1-amine
CID 134182870

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-3-(propylamino)naphthalene-1,4-dione?
The IUPAC name of 2-(benzylamino)-3-(propylamino)naphthalene-1,4-dione (CID 20725728) is 2-(benzylamino)-3-(propylamino)naphthalene-1,4-dione.
What is the SMILES notation for 2-(benzylamino)-3-(propylamino)naphthalene-1,4-dione?
The canonical SMILES for 2-(benzylamino)-3-(propylamino)naphthalene-1,4-dione is CCCNC1=C(NCc2ccccc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(benzylamino)-3-(propylamino)naphthalene-1,4-dione?
The InChIKey is GOXSPCHBRSMVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-2-12-21-17-18(22-13-14-8-4-3-5-9-14)20(24)16-11-7-6-10-15(16)19(17)23/h3-11,21-22H,2,12-13H2,1H3.
What are the key properties of 2-(benzylamino)-3-(propylamino)naphthalene-1,4-dione?
2-(benzylamino)-3-(propylamino)naphthalene-1,4-dione has a molecular weight of 320.39 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-3-(propylamino)naphthalene-1,4-dione is sourced from PubChem (CID 20725728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).