2-amino-4-(4-bromophenyl)-6-pyrrolidin-1-ylbenzene-1,3-dicarbonitrile

C18H15BrN4 — CID 15503660

IUPAC2-amino-4-(4-bromophenyl)-6-pyrrolidin-1-ylbenzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2)cc(N2CCCC2)c(C#N)c1N
InChIInChI=1S/C18H15BrN4/c19-13-5-3-12(4-6-13)14-9-17(23-7-1-2-8-23)16(11-21)18(22)15(14)10-20/h3-6,9H,1-2,7-8,22H2
InChIKeyLSLABHLOUILEMB-UHFFFAOYSA-N
MW367.25 g/mol
LogP4.04
Rot. Bonds2

About 2-amino-4-(4-bromophenyl)-6-pyrrolidin-1-ylbenzene-1,3-dicarbonitrile

2-amino-4-(4-bromophenyl)-6-pyrrolidin-1-ylbenzene-1,3-dicarbonitrile (PubChem CID 15503660) has the molecular formula C18H15BrN4 and a molecular weight of 367.25 g/mol. Its IUPAC name is 2-amino-4-(4-bromophenyl)-6-pyrrolidin-1-ylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-bromophenyl)-6-pyrrolidin-1-ylbenzene-1,3-dicarbonitrile
PubChem CID15503660
Molecular FormulaC18H15BrN4
Molecular Weight367.25 g/mol
Exact Mass366.05
IUPAC Name2-amino-4-(4-bromophenyl)-6-pyrrolidin-1-ylbenzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2)cc(N2CCCC2)c(C#N)c1N
InChIInChI=1S/C18H15BrN4/c19-13-5-3-12(4-6-13)14-9-17(23-7-1-2-8-23)16(11-21)18(22)15(14)10-20/h3-6,9H,1-2,7-8,22H2
InChIKeyLSLABHLOUILEMB-UHFFFAOYSA-N
XLogP4.04
TPSA76.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)benzene-1,3-dicarbonitrile
CID 5344235
2-(azocan-1-yl)-4-bromobenzonitrile
CID 112694673
2-amino-4-(5-bromo-2-piperidin-1-ylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395686
4-amino-2-piperidin-1-ylbenzonitrile
CID 122504500
2-amino-4-(4-methylphenyl)-6-phenylbenzene-1,3-dicarbonitrile
CID 880489
8-amino-5-(4-bromophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
CID 24890227
2-(4-bromo-2-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168610309
4-(4-bromo-2-piperidin-1-ylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585621
3-benzyl-2-methyl-4-phenyl-6-piperidin-1-ylbenzonitrile
CID 138966498
6-bromo-4-pyrrolidin-1-ylnaphthalene-1-carbonitrile
CID 11602494
2-amino-4-(4-fluorophenyl)-6-phenylbenzene-1,3-dicarbonitrile
CID 12601373
4-(4-chlorophenyl)-3-methoxy-2-phenyl-6-piperidin-1-ylbenzonitrile
CID 11711116

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-bromophenyl)-6-pyrrolidin-1-ylbenzene-1,3-dicarbonitrile?
The IUPAC name of 2-amino-4-(4-bromophenyl)-6-pyrrolidin-1-ylbenzene-1,3-dicarbonitrile (CID 15503660) is 2-amino-4-(4-bromophenyl)-6-pyrrolidin-1-ylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(4-bromophenyl)-6-pyrrolidin-1-ylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 2-amino-4-(4-bromophenyl)-6-pyrrolidin-1-ylbenzene-1,3-dicarbonitrile is N#Cc1c(-c2ccc(Br)cc2)cc(N2CCCC2)c(C#N)c1N.
What is the InChIKey of 2-amino-4-(4-bromophenyl)-6-pyrrolidin-1-ylbenzene-1,3-dicarbonitrile?
The InChIKey is LSLABHLOUILEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4/c19-13-5-3-12(4-6-13)14-9-17(23-7-1-2-8-23)16(11-21)18(22)15(14)10-20/h3-6,9H,1-2,7-8,22H2.
What are the key properties of 2-amino-4-(4-bromophenyl)-6-pyrrolidin-1-ylbenzene-1,3-dicarbonitrile?
2-amino-4-(4-bromophenyl)-6-pyrrolidin-1-ylbenzene-1,3-dicarbonitrile has a molecular weight of 367.25 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-bromophenyl)-6-pyrrolidin-1-ylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 15503660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).