2-(2,4-diamino-3-oxobutyl)-3-methylnaphthalene-1,4-dione;hydrochloride

C15H17ClN2O3 — CID 157115941

IUPAC2-(2,4-diamino-3-oxobutyl)-3-methylnaphthalene-1,4-dione;hydrochloride
SMILESCC1=C(CC(N)C(=O)CN)C(=O)c2ccccc2C1=O.Cl
InChIInChI=1S/C15H16N2O3.ClH/c1-8-11(6-12(17)13(18)7-16)15(20)10-5-3-2-4-9(10)14(8)19;/h2-5,12H,6-7,16-17H2,1H3;1H
InChIKeyYAVUPDSQSDJWSX-UHFFFAOYSA-N
MW308.77 g/mol
LogP1.05
Rot. Bonds4

About 2-(2,4-diamino-3-oxobutyl)-3-methylnaphthalene-1,4-dione;hydrochloride

2-(2,4-diamino-3-oxobutyl)-3-methylnaphthalene-1,4-dione;hydrochloride (PubChem CID 157115941) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.77 g/mol. Its IUPAC name is 2-(2,4-diamino-3-oxobutyl)-3-methylnaphthalene-1,4-dione;hydrochloride.

Molecular Properties

Compound Name2-(2,4-diamino-3-oxobutyl)-3-methylnaphthalene-1,4-dione;hydrochloride
PubChem CID157115941
Molecular FormulaC15H17ClN2O3
Molecular Weight308.77 g/mol
Exact Mass308.09
IUPAC Name2-(2,4-diamino-3-oxobutyl)-3-methylnaphthalene-1,4-dione;hydrochloride
SMILESCC1=C(CC(N)C(=O)CN)C(=O)c2ccccc2C1=O.Cl
InChIInChI=1S/C15H16N2O3.ClH/c1-8-11(6-12(17)13(18)7-16)15(20)10-5-3-2-4-9(10)14(8)19;/h2-5,12H,6-7,16-17H2,1H3;1H
InChIKeyYAVUPDSQSDJWSX-UHFFFAOYSA-N
XLogP1.05
TPSA103.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4R)-2,4-diamino-5-methyl-3-oxohexyl]-3-methylnaphthalene-1,4-dione
CID 57429025
2-amino-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]acetamide;hydrochloride
CID 68913429
(3S)-1,3-diamino-4-phenylbutan-2-one
CID 69216452
(2S,3R)-2-amino-3-hydroxy-N-[(3-methyl-1,4-dioxonaphthalen-2-yl)methyl]butanamide;hydrochloride
CID 68918611
2-methyl-3-phenacylnaphthalene-1,4-dione
CID 1473358
2-methyl-3-propylnaphthalene-1,4-dione
CID 12765187
2-[(E)-but-2-enyl]-3-methylnaphthalene-1,4-dione
CID 70797928
2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetaldehyde
CID 134866818
2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid
CID 3082405
(E)-2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)but-2-enoic acid
CID 12940818
2-[(2Z,4Z)-2,5-diaminohexa-2,4-dienyl]-3-methylnaphthalene-1,4-dione
CID 155412099
N-[3-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]acetamide
CID 71479860

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-diamino-3-oxobutyl)-3-methylnaphthalene-1,4-dione;hydrochloride?
The IUPAC name of 2-(2,4-diamino-3-oxobutyl)-3-methylnaphthalene-1,4-dione;hydrochloride (CID 157115941) is 2-(2,4-diamino-3-oxobutyl)-3-methylnaphthalene-1,4-dione;hydrochloride.
What is the SMILES notation for 2-(2,4-diamino-3-oxobutyl)-3-methylnaphthalene-1,4-dione;hydrochloride?
The canonical SMILES for 2-(2,4-diamino-3-oxobutyl)-3-methylnaphthalene-1,4-dione;hydrochloride is CC1=C(CC(N)C(=O)CN)C(=O)c2ccccc2C1=O.Cl.
What is the InChIKey of 2-(2,4-diamino-3-oxobutyl)-3-methylnaphthalene-1,4-dione;hydrochloride?
The InChIKey is YAVUPDSQSDJWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3.ClH/c1-8-11(6-12(17)13(18)7-16)15(20)10-5-3-2-4-9(10)14(8)19;/h2-5,12H,6-7,16-17H2,1H3;1H.
What are the key properties of 2-(2,4-diamino-3-oxobutyl)-3-methylnaphthalene-1,4-dione;hydrochloride?
2-(2,4-diamino-3-oxobutyl)-3-methylnaphthalene-1,4-dione;hydrochloride has a molecular weight of 308.77 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-diamino-3-oxobutyl)-3-methylnaphthalene-1,4-dione;hydrochloride is sourced from PubChem (CID 157115941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).