2-chloro-3-[3-(dimethylamino)propylamino]naphthalene-1,4-dione;hydrochloride

C15H18Cl2N2O2 — CID 138111169

IUPAC2-chloro-3-[3-(dimethylamino)propylamino]naphthalene-1,4-dione;hydrochloride
SMILESCN(C)CCCNC1=C(Cl)C(=O)c2ccccc2C1=O.Cl
InChIInChI=1S/C15H17ClN2O2.ClH/c1-18(2)9-5-8-17-13-12(16)14(19)10-6-3-4-7-11(10)15(13)20;/h3-4,6-7,17H,5,8-9H2,1-2H3;1H
InChIKeyYHAFHEHDTMYZPO-UHFFFAOYSA-N
MW329.23 g/mol
LogP2.48
Rot. Bonds5

About 2-chloro-3-[3-(dimethylamino)propylamino]naphthalene-1,4-dione;hydrochloride

2-chloro-3-[3-(dimethylamino)propylamino]naphthalene-1,4-dione;hydrochloride (PubChem CID 138111169) has the molecular formula C15H18Cl2N2O2 and a molecular weight of 329.23 g/mol. Its IUPAC name is 2-chloro-3-[3-(dimethylamino)propylamino]naphthalene-1,4-dione;hydrochloride.

Molecular Properties

Compound Name2-chloro-3-[3-(dimethylamino)propylamino]naphthalene-1,4-dione;hydrochloride
PubChem CID138111169
Molecular FormulaC15H18Cl2N2O2
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name2-chloro-3-[3-(dimethylamino)propylamino]naphthalene-1,4-dione;hydrochloride
SMILESCN(C)CCCNC1=C(Cl)C(=O)c2ccccc2C1=O.Cl
InChIInChI=1S/C15H17ClN2O2.ClH/c1-18(2)9-5-8-17-13-12(16)14(19)10-6-3-4-7-11(10)15(13)20;/h3-4,6-7,17H,5,8-9H2,1-2H3;1H
InChIKeyYHAFHEHDTMYZPO-UHFFFAOYSA-N
XLogP2.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-chloro-3-[3-(dimethylamino)propylamino]naphthalene-1,4-dione;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-bis[3-(dimethylamino)propylamino]benzo[g]phthalazine-5,10-dione;trihydrochloride
CID 19811416
2-chloro-3-(4,4-dimethoxybutylamino)naphthalene-1,4-dione
CID 142721278
1-[3-(dimethylamino)propylamino]-4-(methylamino)anthracene-9,10-dione;hydrochloride
CID 173149560
1,5-bis[3-(dimethylamino)propylamino]anthracene-9,10-dione;dihydrochloride
CID 131875153
2-chloro-3-[2-(3-methoxyphenyl)ethylamino]naphthalene-1,4-dione
CID 142721281
1-[3-(dimethylamino)propylamino]-9,10-dioxoanthracene-2-carboxylic acid
CID 174984182
4-[3-(dimethylamino)propylamino]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-one
CID 16721066
2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]ethyl-dimethyl-(3-trimethoxysilylpropyl)azanium
CID 101100622
2-chloro-3-(2-pyridin-2-ylethylamino)naphthalene-1,4-dione
CID 142721290
2,5-dichloro-3,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
CID 23624875
N-[3-[3-(diethylamino)propylamino]-1,4-dioxonaphthalen-2-yl]-N-methylacetamide
CID 56951845
2-chloro-3-(2,4-dimethoxyanilino)naphthalene-1,4-dione
CID 129009526

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[3-(dimethylamino)propylamino]naphthalene-1,4-dione;hydrochloride?
The IUPAC name of 2-chloro-3-[3-(dimethylamino)propylamino]naphthalene-1,4-dione;hydrochloride (CID 138111169) is 2-chloro-3-[3-(dimethylamino)propylamino]naphthalene-1,4-dione;hydrochloride.
What is the SMILES notation for 2-chloro-3-[3-(dimethylamino)propylamino]naphthalene-1,4-dione;hydrochloride?
The canonical SMILES for 2-chloro-3-[3-(dimethylamino)propylamino]naphthalene-1,4-dione;hydrochloride is CN(C)CCCNC1=C(Cl)C(=O)c2ccccc2C1=O.Cl.
What is the InChIKey of 2-chloro-3-[3-(dimethylamino)propylamino]naphthalene-1,4-dione;hydrochloride?
The InChIKey is YHAFHEHDTMYZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2.ClH/c1-18(2)9-5-8-17-13-12(16)14(19)10-6-3-4-7-11(10)15(13)20;/h3-4,6-7,17H,5,8-9H2,1-2H3;1H.
What are the key properties of 2-chloro-3-[3-(dimethylamino)propylamino]naphthalene-1,4-dione;hydrochloride?
2-chloro-3-[3-(dimethylamino)propylamino]naphthalene-1,4-dione;hydrochloride has a molecular weight of 329.23 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[3-(dimethylamino)propylamino]naphthalene-1,4-dione;hydrochloride is sourced from PubChem (CID 138111169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).