1-benzyl-4-(4-bromoanilino)piperidine-4-carbonitrile

C19H20BrN3 — CID 13364137

IUPAC1-benzyl-4-(4-bromoanilino)piperidine-4-carbonitrile
SMILESN#CC1(Nc2ccc(Br)cc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H20BrN3/c20-17-6-8-18(9-7-17)22-19(15-21)10-12-23(13-11-19)14-16-4-2-1-3-5-16/h1-9,22H,10-14H2
InChIKeyMGCGEPFSAYSXOO-UHFFFAOYSA-N
MW370.29 g/mol
LogP4.42
Rot. Bonds4

About 1-benzyl-4-(4-bromoanilino)piperidine-4-carbonitrile

1-benzyl-4-(4-bromoanilino)piperidine-4-carbonitrile (PubChem CID 13364137) has the molecular formula C19H20BrN3 and a molecular weight of 370.29 g/mol. Its IUPAC name is 1-benzyl-4-(4-bromoanilino)piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-benzyl-4-(4-bromoanilino)piperidine-4-carbonitrile
PubChem CID13364137
Molecular FormulaC19H20BrN3
Molecular Weight370.29 g/mol
Exact Mass369.08
IUPAC Name1-benzyl-4-(4-bromoanilino)piperidine-4-carbonitrile
SMILESN#CC1(Nc2ccc(Br)cc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H20BrN3/c20-17-6-8-18(9-7-17)22-19(15-21)10-12-23(13-11-19)14-16-4-2-1-3-5-16/h1-9,22H,10-14H2
InChIKeyMGCGEPFSAYSXOO-UHFFFAOYSA-N
XLogP4.42
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-bromoanilino)piperidine-4-carbonitrile?
The IUPAC name of 1-benzyl-4-(4-bromoanilino)piperidine-4-carbonitrile (CID 13364137) is 1-benzyl-4-(4-bromoanilino)piperidine-4-carbonitrile.
What is the SMILES notation for 1-benzyl-4-(4-bromoanilino)piperidine-4-carbonitrile?
The canonical SMILES for 1-benzyl-4-(4-bromoanilino)piperidine-4-carbonitrile is N#CC1(Nc2ccc(Br)cc2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-(4-bromoanilino)piperidine-4-carbonitrile?
The InChIKey is MGCGEPFSAYSXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3/c20-17-6-8-18(9-7-17)22-19(15-21)10-12-23(13-11-19)14-16-4-2-1-3-5-16/h1-9,22H,10-14H2.
What are the key properties of 1-benzyl-4-(4-bromoanilino)piperidine-4-carbonitrile?
1-benzyl-4-(4-bromoanilino)piperidine-4-carbonitrile has a molecular weight of 370.29 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-bromoanilino)piperidine-4-carbonitrile is sourced from PubChem (CID 13364137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).