6-amino-4-(3-bromoanilino)-8-[(dimethylamino)methyl]quinoline-3-carbonitrile

C19H18BrN5 — CID 10135352

IUPAC6-amino-4-(3-bromoanilino)-8-[(dimethylamino)methyl]quinoline-3-carbonitrile
SMILESCN(C)Cc1cc(N)cc2c(Nc3cccc(Br)c3)c(C#N)cnc12
InChIInChI=1S/C19H18BrN5/c1-25(2)11-12-6-15(22)8-17-18(12)23-10-13(9-21)19(17)24-16-5-3-4-14(20)7-16/h3-8,10H,11,22H2,1-2H3,(H,23,24)
InChIKeyPFVDWAYDYKHDEH-UHFFFAOYSA-N
MW396.29 g/mol
LogP4.26
Rot. Bonds4

About 6-amino-4-(3-bromoanilino)-8-[(dimethylamino)methyl]quinoline-3-carbonitrile

6-amino-4-(3-bromoanilino)-8-[(dimethylamino)methyl]quinoline-3-carbonitrile (PubChem CID 10135352) has the molecular formula C19H18BrN5 and a molecular weight of 396.29 g/mol. Its IUPAC name is 6-amino-4-(3-bromoanilino)-8-[(dimethylamino)methyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(3-bromoanilino)-8-[(dimethylamino)methyl]quinoline-3-carbonitrile
PubChem CID10135352
Molecular FormulaC19H18BrN5
Molecular Weight396.29 g/mol
Exact Mass395.07
IUPAC Name6-amino-4-(3-bromoanilino)-8-[(dimethylamino)methyl]quinoline-3-carbonitrile
SMILESCN(C)Cc1cc(N)cc2c(Nc3cccc(Br)c3)c(C#N)cnc12
InChIInChI=1S/C19H18BrN5/c1-25(2)11-12-6-15(22)8-17-18(12)23-10-13(9-21)19(17)24-16-5-3-4-14(20)7-16/h3-8,10H,11,22H2,1-2H3,(H,23,24)
InChIKeyPFVDWAYDYKHDEH-UHFFFAOYSA-N
XLogP4.26
TPSA77.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(3-bromoanilino)-8-[(dimethylamino)methyl]quinoline-3-carbonitrile?
The IUPAC name of 6-amino-4-(3-bromoanilino)-8-[(dimethylamino)methyl]quinoline-3-carbonitrile (CID 10135352) is 6-amino-4-(3-bromoanilino)-8-[(dimethylamino)methyl]quinoline-3-carbonitrile.
What is the SMILES notation for 6-amino-4-(3-bromoanilino)-8-[(dimethylamino)methyl]quinoline-3-carbonitrile?
The canonical SMILES for 6-amino-4-(3-bromoanilino)-8-[(dimethylamino)methyl]quinoline-3-carbonitrile is CN(C)Cc1cc(N)cc2c(Nc3cccc(Br)c3)c(C#N)cnc12.
What is the InChIKey of 6-amino-4-(3-bromoanilino)-8-[(dimethylamino)methyl]quinoline-3-carbonitrile?
The InChIKey is PFVDWAYDYKHDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5/c1-25(2)11-12-6-15(22)8-17-18(12)23-10-13(9-21)19(17)24-16-5-3-4-14(20)7-16/h3-8,10H,11,22H2,1-2H3,(H,23,24).
What are the key properties of 6-amino-4-(3-bromoanilino)-8-[(dimethylamino)methyl]quinoline-3-carbonitrile?
6-amino-4-(3-bromoanilino)-8-[(dimethylamino)methyl]quinoline-3-carbonitrile has a molecular weight of 396.29 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(3-bromoanilino)-8-[(dimethylamino)methyl]quinoline-3-carbonitrile is sourced from PubChem (CID 10135352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).