N-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine

C21H21ClN4O2 — CID 162656938

IUPACN-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1cc(/C=C/c2ccc([N+](=O)[O-])cc2)nc2ccc(Cl)cc12
InChIInChI=1S/C21H21ClN4O2/c1-25(2)12-11-23-21-14-17(24-20-10-6-16(22)13-19(20)21)7-3-15-4-8-18(9-5-15)26(27)28/h3-10,13-14H,11-12H2,1-2H3,(H,23,24)/b7-3+
InChIKeyMVUFGYFFGGUKOD-XVNBXDOJSA-N
MW396.88 g/mol
LogP4.94
Rot. Bonds7

About N-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine

N-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 162656938) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is N-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID162656938
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC NameN-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1cc(/C=C/c2ccc([N+](=O)[O-])cc2)nc2ccc(Cl)cc12
InChIInChI=1S/C21H21ClN4O2/c1-25(2)12-11-23-21-14-17(24-20-10-6-16(22)13-19(20)21)7-3-15-4-8-18(9-5-15)26(27)28/h3-10,13-14H,11-12H2,1-2H3,(H,23,24)/b7-3+
InChIKeyMVUFGYFFGGUKOD-XVNBXDOJSA-N
XLogP4.94
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine (CID 162656938) is N-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1cc(/C=C/c2ccc([N+](=O)[O-])cc2)nc2ccc(Cl)cc12.
What is the InChIKey of N-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is MVUFGYFFGGUKOD-XVNBXDOJSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-25(2)12-11-23-21-14-17(24-20-10-6-16(22)13-19(20)21)7-3-15-4-8-18(9-5-15)26(27)28/h3-10,13-14H,11-12H2,1-2H3,(H,23,24)/b7-3+.
What are the key properties of N-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
N-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 396.88 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-[(E)-2-(4-nitrophenyl)ethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 162656938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).