2-[4-[2-methyl-2-[2-(methylamino)naphthalen-1-yl]butyl]phenyl]benzonitrile

C29H28N2 — CID 145488850

IUPAC2-[4-[2-methyl-2-[2-(methylamino)naphthalen-1-yl]butyl]phenyl]benzonitrile
SMILESCCC(C)(Cc1ccc(-c2ccccc2C#N)cc1)c1c(NC)ccc2ccccc12
InChIInChI=1S/C29H28N2/c1-4-29(2,28-26-12-8-5-9-22(26)17-18-27(28)31-3)19-21-13-15-23(16-14-21)25-11-7-6-10-24(25)20-30/h5-18,31H,4,19H2,1-3H3
InChIKeyBWTBAVUWPVKVQQ-UHFFFAOYSA-N
MW404.56 g/mol
LogP7.33
Rot. Bonds6

About 2-[4-[2-methyl-2-[2-(methylamino)naphthalen-1-yl]butyl]phenyl]benzonitrile

2-[4-[2-methyl-2-[2-(methylamino)naphthalen-1-yl]butyl]phenyl]benzonitrile (PubChem CID 145488850) has the molecular formula C29H28N2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 2-[4-[2-methyl-2-[2-(methylamino)naphthalen-1-yl]butyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[2-methyl-2-[2-(methylamino)naphthalen-1-yl]butyl]phenyl]benzonitrile
PubChem CID145488850
Molecular FormulaC29H28N2
Molecular Weight404.56 g/mol
Exact Mass404.23
IUPAC Name2-[4-[2-methyl-2-[2-(methylamino)naphthalen-1-yl]butyl]phenyl]benzonitrile
SMILESCCC(C)(Cc1ccc(-c2ccccc2C#N)cc1)c1c(NC)ccc2ccccc12
InChIInChI=1S/C29H28N2/c1-4-29(2,28-26-12-8-5-9-22(26)17-18-27(28)31-3)19-21-13-15-23(16-14-21)25-11-7-6-10-24(25)20-30/h5-18,31H,4,19H2,1-3H3
InChIKeyBWTBAVUWPVKVQQ-UHFFFAOYSA-N
XLogP7.33
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.56
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-methyl-2-[2-(methylamino)naphthalen-1-yl]butyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[2-methyl-2-[2-(methylamino)naphthalen-1-yl]butyl]phenyl]benzonitrile (CID 145488850) is 2-[4-[2-methyl-2-[2-(methylamino)naphthalen-1-yl]butyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[2-methyl-2-[2-(methylamino)naphthalen-1-yl]butyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[2-methyl-2-[2-(methylamino)naphthalen-1-yl]butyl]phenyl]benzonitrile is CCC(C)(Cc1ccc(-c2ccccc2C#N)cc1)c1c(NC)ccc2ccccc12.
What is the InChIKey of 2-[4-[2-methyl-2-[2-(methylamino)naphthalen-1-yl]butyl]phenyl]benzonitrile?
The InChIKey is BWTBAVUWPVKVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2/c1-4-29(2,28-26-12-8-5-9-22(26)17-18-27(28)31-3)19-21-13-15-23(16-14-21)25-11-7-6-10-24(25)20-30/h5-18,31H,4,19H2,1-3H3.
What are the key properties of 2-[4-[2-methyl-2-[2-(methylamino)naphthalen-1-yl]butyl]phenyl]benzonitrile?
2-[4-[2-methyl-2-[2-(methylamino)naphthalen-1-yl]butyl]phenyl]benzonitrile has a molecular weight of 404.56 g/mol, XLogP of 7.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-methyl-2-[2-(methylamino)naphthalen-1-yl]butyl]phenyl]benzonitrile is sourced from PubChem (CID 145488850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).