3-bromo-4-(4-pyrrolidin-1-ylanilino)benzonitrile

C17H16BrN3 — CID 82785652

IUPAC3-bromo-4-(4-pyrrolidin-1-ylanilino)benzonitrile
SMILESN#Cc1ccc(Nc2ccc(N3CCCC3)cc2)c(Br)c1
InChIInChI=1S/C17H16BrN3/c18-16-11-13(12-19)3-8-17(16)20-14-4-6-15(7-5-14)21-9-1-2-10-21/h3-8,11,20H,1-2,9-10H2
InChIKeyPXDKDBPVMWMOMG-UHFFFAOYSA-N
MW342.24 g/mol
LogP4.66
Rot. Bonds3

About 3-bromo-4-(4-pyrrolidin-1-ylanilino)benzonitrile

3-bromo-4-(4-pyrrolidin-1-ylanilino)benzonitrile (PubChem CID 82785652) has the molecular formula C17H16BrN3 and a molecular weight of 342.24 g/mol. Its IUPAC name is 3-bromo-4-(4-pyrrolidin-1-ylanilino)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(4-pyrrolidin-1-ylanilino)benzonitrile
PubChem CID82785652
Molecular FormulaC17H16BrN3
Molecular Weight342.24 g/mol
Exact Mass341.05
IUPAC Name3-bromo-4-(4-pyrrolidin-1-ylanilino)benzonitrile
SMILESN#Cc1ccc(Nc2ccc(N3CCCC3)cc2)c(Br)c1
InChIInChI=1S/C17H16BrN3/c18-16-11-13(12-19)3-8-17(16)20-14-4-6-15(7-5-14)21-9-1-2-10-21/h3-8,11,20H,1-2,9-10H2
InChIKeyPXDKDBPVMWMOMG-UHFFFAOYSA-N
XLogP4.66
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-N-(4-pyrrolidin-1-ylphenyl)benzene-1,4-diamine
CID 63179637
3-bromo-4-(2,4-dibromoanilino)benzonitrile
CID 82797505
3-bromo-4-[4-(diethylamino)anilino]benzonitrile
CID 82785653
4-(azocan-1-yl)-3-bromobenzonitrile
CID 79018837
4-(azepan-1-yl)-3-bromobenzonitrile
CID 79018836
3-bromo-4-(3-ethynylanilino)benzonitrile
CID 82797861
3-bromo-4-[(6-methyl-3-pyridinyl)amino]benzonitrile
CID 82798416
3-bromo-4-(3,4-dimethoxyanilino)benzonitrile
CID 82796843
5-amino-6-(4-pyrrolidin-1-ylanilino)pyridine-3-carbonitrile
CID 103468392
4-[2-(azepan-1-yl)ethylamino]-3-bromobenzonitrile
CID 82809933
3-bromo-4-(2-piperidin-1-ylpropylamino)benzonitrile
CID 82797280
4-cyano-N-(4-piperidin-1-ylphenyl)benzenesulfonamide
CID 3856559

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-pyrrolidin-1-ylanilino)benzonitrile?
The IUPAC name of 3-bromo-4-(4-pyrrolidin-1-ylanilino)benzonitrile (CID 82785652) is 3-bromo-4-(4-pyrrolidin-1-ylanilino)benzonitrile.
What is the SMILES notation for 3-bromo-4-(4-pyrrolidin-1-ylanilino)benzonitrile?
The canonical SMILES for 3-bromo-4-(4-pyrrolidin-1-ylanilino)benzonitrile is N#Cc1ccc(Nc2ccc(N3CCCC3)cc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(4-pyrrolidin-1-ylanilino)benzonitrile?
The InChIKey is PXDKDBPVMWMOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3/c18-16-11-13(12-19)3-8-17(16)20-14-4-6-15(7-5-14)21-9-1-2-10-21/h3-8,11,20H,1-2,9-10H2.
What are the key properties of 3-bromo-4-(4-pyrrolidin-1-ylanilino)benzonitrile?
3-bromo-4-(4-pyrrolidin-1-ylanilino)benzonitrile has a molecular weight of 342.24 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-pyrrolidin-1-ylanilino)benzonitrile is sourced from PubChem (CID 82785652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).