4-[[4-[4-(methylamino)butyl]phenyl]methyl]benzonitrile

C19H22N2 — CID 143700295

IUPAC4-[[4-[4-(methylamino)butyl]phenyl]methyl]benzonitrile
SMILESCNCCCCc1ccc(Cc2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H22N2/c1-21-13-3-2-4-16-5-7-17(8-6-16)14-18-9-11-19(15-20)12-10-18/h5-12,21H,2-4,13-14H2,1H3
InChIKeyCDZYFBPIGMDRAA-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.69
Rot. Bonds7

About 4-[[4-[4-(methylamino)butyl]phenyl]methyl]benzonitrile

4-[[4-[4-(methylamino)butyl]phenyl]methyl]benzonitrile (PubChem CID 143700295) has the molecular formula C19H22N2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 4-[[4-[4-(methylamino)butyl]phenyl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-(methylamino)butyl]phenyl]methyl]benzonitrile
PubChem CID143700295
Molecular FormulaC19H22N2
Molecular Weight278.40 g/mol
Exact Mass278.18
IUPAC Name4-[[4-[4-(methylamino)butyl]phenyl]methyl]benzonitrile
SMILESCNCCCCc1ccc(Cc2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H22N2/c1-21-13-3-2-4-16-5-7-17(8-6-16)14-18-9-11-19(15-20)12-10-18/h5-12,21H,2-4,13-14H2,1H3
InChIKeyCDZYFBPIGMDRAA-UHFFFAOYSA-N
XLogP3.69
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(methylamino)butyl]phenyl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[4-(methylamino)butyl]phenyl]methyl]benzonitrile (CID 143700295) is 4-[[4-[4-(methylamino)butyl]phenyl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[4-(methylamino)butyl]phenyl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[4-(methylamino)butyl]phenyl]methyl]benzonitrile is CNCCCCc1ccc(Cc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[[4-[4-(methylamino)butyl]phenyl]methyl]benzonitrile?
The InChIKey is CDZYFBPIGMDRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2/c1-21-13-3-2-4-16-5-7-17(8-6-16)14-18-9-11-19(15-20)12-10-18/h5-12,21H,2-4,13-14H2,1H3.
What are the key properties of 4-[[4-[4-(methylamino)butyl]phenyl]methyl]benzonitrile?
4-[[4-[4-(methylamino)butyl]phenyl]methyl]benzonitrile has a molecular weight of 278.40 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(methylamino)butyl]phenyl]methyl]benzonitrile is sourced from PubChem (CID 143700295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).