2-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-6-nitroquinoline-4-carbonitrile

C20H18FN5O2 — CID 133319514

IUPAC2-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-6-nitroquinoline-4-carbonitrile
SMILESCN(C)C(CNc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1)c1ccc(F)cc1
InChIInChI=1S/C20H18FN5O2/c1-25(2)19(13-3-5-15(21)6-4-13)12-23-20-9-14(11-22)17-10-16(26(27)28)7-8-18(17)24-20/h3-10,19H,12H2,1-2H3,(H,23,24)
InChIKeyJJFLFOYJEYBIPD-UHFFFAOYSA-N
MW379.40 g/mol
LogP3.87
Rot. Bonds6

About 2-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-6-nitroquinoline-4-carbonitrile

2-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-6-nitroquinoline-4-carbonitrile (PubChem CID 133319514) has the molecular formula C20H18FN5O2 and a molecular weight of 379.40 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-6-nitroquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-6-nitroquinoline-4-carbonitrile
PubChem CID133319514
Molecular FormulaC20H18FN5O2
Molecular Weight379.40 g/mol
Exact Mass379.14
IUPAC Name2-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-6-nitroquinoline-4-carbonitrile
SMILESCN(C)C(CNc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1)c1ccc(F)cc1
InChIInChI=1S/C20H18FN5O2/c1-25(2)19(13-3-5-15(21)6-4-13)12-23-20-9-14(11-22)17-10-16(26(27)28)7-8-18(17)24-20/h3-10,19H,12H2,1-2H3,(H,23,24)
InChIKeyJJFLFOYJEYBIPD-UHFFFAOYSA-N
XLogP3.87
TPSA95.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile
CID 133321647
3-[(4-cyano-6-nitroquinolin-2-yl)amino]-2,2-dimethylpropanamide
CID 133318104
2-(4-methoxybutylamino)-6-nitroquinoline-4-carbonitrile
CID 133317091
2-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-6-nitroquinoline-4-carbonitrile
CID 100710647
2-[[(2S)-1-hydroxybutan-2-yl]amino]-6-nitroquinoline-4-carbonitrile
CID 133434507
2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133406244
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile
CID 133459187
2-[(1-methoxycyclobutyl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133459984
2-[[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-5-nitrobenzonitrile
CID 7922904
N,N-dimethyl-N'-(6-nitro-1,3-benzothiazol-2-yl)-1-phenylethane-1,2-diamine
CID 56575945
4-[(4-cyano-6-nitroquinolin-2-yl)amino]-4-methylpentanoic acid
CID 122059125
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propylamino]-6-nitroquinoline-4-carbonitrile
CID 133310486

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-6-nitroquinoline-4-carbonitrile?
The IUPAC name of 2-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-6-nitroquinoline-4-carbonitrile (CID 133319514) is 2-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-6-nitroquinoline-4-carbonitrile.
What is the SMILES notation for 2-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-6-nitroquinoline-4-carbonitrile?
The canonical SMILES for 2-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-6-nitroquinoline-4-carbonitrile is CN(C)C(CNc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1)c1ccc(F)cc1.
What is the InChIKey of 2-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-6-nitroquinoline-4-carbonitrile?
The InChIKey is JJFLFOYJEYBIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2/c1-25(2)19(13-3-5-15(21)6-4-13)12-23-20-9-14(11-22)17-10-16(26(27)28)7-8-18(17)24-20/h3-10,19H,12H2,1-2H3,(H,23,24).
What are the key properties of 2-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-6-nitroquinoline-4-carbonitrile?
2-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-6-nitroquinoline-4-carbonitrile has a molecular weight of 379.40 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-6-nitroquinoline-4-carbonitrile is sourced from PubChem (CID 133319514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).