4-N-[3-(dimethylamino)propyl]-8-N-methyl-5-nitroquinoline-4,8-diamine;hydrochloride

C15H22ClN5O2 — CID 5388836

IUPAC4-N-[3-(dimethylamino)propyl]-8-N-methyl-5-nitroquinoline-4,8-diamine;hydrochloride
SMILESCNc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)ccnc12.Cl
InChIInChI=1S/C15H21N5O2.ClH/c1-16-12-5-6-13(20(21)22)14-11(7-9-18-15(12)14)17-8-4-10-19(2)3;/h5-7,9,16H,4,8,10H2,1-3H3,(H,17,18);1H
InChIKeyQPOWEKHGFUCZFK-UHFFFAOYSA-N
MW339.83 g/mol
LogP2.97
Rot. Bonds7

About 4-N-[3-(dimethylamino)propyl]-8-N-methyl-5-nitroquinoline-4,8-diamine;hydrochloride

4-N-[3-(dimethylamino)propyl]-8-N-methyl-5-nitroquinoline-4,8-diamine;hydrochloride (PubChem CID 5388836) has the molecular formula C15H22ClN5O2 and a molecular weight of 339.83 g/mol. Its IUPAC name is 4-N-[3-(dimethylamino)propyl]-8-N-methyl-5-nitroquinoline-4,8-diamine;hydrochloride.

Molecular Properties

Compound Name4-N-[3-(dimethylamino)propyl]-8-N-methyl-5-nitroquinoline-4,8-diamine;hydrochloride
PubChem CID5388836
Molecular FormulaC15H22ClN5O2
Molecular Weight339.83 g/mol
Exact Mass339.15
IUPAC Name4-N-[3-(dimethylamino)propyl]-8-N-methyl-5-nitroquinoline-4,8-diamine;hydrochloride
SMILESCNc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)ccnc12.Cl
InChIInChI=1S/C15H21N5O2.ClH/c1-16-12-5-6-13(20(21)22)14-11(7-9-18-15(12)14)17-8-4-10-19(2)3;/h5-7,9,16H,4,8,10H2,1-3H3,(H,17,18);1H
InChIKeyQPOWEKHGFUCZFK-UHFFFAOYSA-N
XLogP2.97
TPSA83.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 21209129
N,N-dimethyl-3-[(8-methyl-5-nitroquinolin-4-yl)amino]propan-1-amine oxide
CID 6711800
4-N,10-N-bis[3-(dimethylamino)propyl]-6-methyl-1,7-phenanthroline-4,10-diamine
CID 13133598
N',N'-dimethyl-N-(4-nitro-2,1,3-benzoxadiazol-5-yl)propane-1,3-diamine
CID 3749056
N-[3-(dimethylamino)propyl]-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82846438
N-(6-methoxy-3-nitro-2-pyridinyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 70453186
3-N-[3-(dimethylamino)propyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80778166
N,N'-bis(5-nitroquinolin-8-yl)butane-1,4-diamine
CID 3119298
3-[(8-nitroquinolin-5-yl)amino]propan-1-ol
CID 43386308
N,N-dimethyl-3-[(5-nitroquinolin-4-yl)amino]propan-1-amine oxide;chloride;hydrochloride
CID 54608931
N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine;hydrochloride
CID 54607240
N-(2-iodo-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 66094909

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(dimethylamino)propyl]-8-N-methyl-5-nitroquinoline-4,8-diamine;hydrochloride?
The IUPAC name of 4-N-[3-(dimethylamino)propyl]-8-N-methyl-5-nitroquinoline-4,8-diamine;hydrochloride (CID 5388836) is 4-N-[3-(dimethylamino)propyl]-8-N-methyl-5-nitroquinoline-4,8-diamine;hydrochloride.
What is the SMILES notation for 4-N-[3-(dimethylamino)propyl]-8-N-methyl-5-nitroquinoline-4,8-diamine;hydrochloride?
The canonical SMILES for 4-N-[3-(dimethylamino)propyl]-8-N-methyl-5-nitroquinoline-4,8-diamine;hydrochloride is CNc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)ccnc12.Cl.
What is the InChIKey of 4-N-[3-(dimethylamino)propyl]-8-N-methyl-5-nitroquinoline-4,8-diamine;hydrochloride?
The InChIKey is QPOWEKHGFUCZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2.ClH/c1-16-12-5-6-13(20(21)22)14-11(7-9-18-15(12)14)17-8-4-10-19(2)3;/h5-7,9,16H,4,8,10H2,1-3H3,(H,17,18);1H.
What are the key properties of 4-N-[3-(dimethylamino)propyl]-8-N-methyl-5-nitroquinoline-4,8-diamine;hydrochloride?
4-N-[3-(dimethylamino)propyl]-8-N-methyl-5-nitroquinoline-4,8-diamine;hydrochloride has a molecular weight of 339.83 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(dimethylamino)propyl]-8-N-methyl-5-nitroquinoline-4,8-diamine;hydrochloride is sourced from PubChem (CID 5388836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).