3-[[(2,4,5-trimethylphenyl)methylamino]methyl]benzonitrile

C18H20N2 — CID 60756328

IUPAC3-[[(2,4,5-trimethylphenyl)methylamino]methyl]benzonitrile
SMILESCc1cc(C)c(CNCc2cccc(C#N)c2)cc1C
InChIInChI=1S/C18H20N2/c1-13-7-15(3)18(8-14(13)2)12-20-11-17-6-4-5-16(9-17)10-19/h4-9,20H,11-12H2,1-3H3
InChIKeyQBZUBLIEOITVCE-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.77
Rot. Bonds4

About 3-[[(2,4,5-trimethylphenyl)methylamino]methyl]benzonitrile

3-[[(2,4,5-trimethylphenyl)methylamino]methyl]benzonitrile (PubChem CID 60756328) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 3-[[(2,4,5-trimethylphenyl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(2,4,5-trimethylphenyl)methylamino]methyl]benzonitrile
PubChem CID60756328
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name3-[[(2,4,5-trimethylphenyl)methylamino]methyl]benzonitrile
SMILESCc1cc(C)c(CNCc2cccc(C#N)c2)cc1C
InChIInChI=1S/C18H20N2/c1-13-7-15(3)18(8-14(13)2)12-20-11-17-6-4-5-16(9-17)10-19/h4-9,20H,11-12H2,1-3H3
InChIKeyQBZUBLIEOITVCE-UHFFFAOYSA-N
XLogP3.77
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54936274
3-[[(3,5-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54980443
3-[[(3-fluoro-4-methylphenyl)methylamino]methyl]benzonitrile
CID 60711205
3-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 43762516
1-(3-fluorophenyl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine
CID 43432996
4-[[(3-methoxyphenyl)methylamino]methyl]-3-methylbenzonitrile
CID 114479910
3-[(2,2-dimethylpropylamino)methyl]benzonitrile
CID 61166413
3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 60756462
3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 60751688
3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride
CID 47002374
3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 112554070
3-[(pyrimidin-5-ylmethylamino)methyl]benzonitrile
CID 55110281

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,4,5-trimethylphenyl)methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[(2,4,5-trimethylphenyl)methylamino]methyl]benzonitrile (CID 60756328) is 3-[[(2,4,5-trimethylphenyl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(2,4,5-trimethylphenyl)methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[(2,4,5-trimethylphenyl)methylamino]methyl]benzonitrile is Cc1cc(C)c(CNCc2cccc(C#N)c2)cc1C.
What is the InChIKey of 3-[[(2,4,5-trimethylphenyl)methylamino]methyl]benzonitrile?
The InChIKey is QBZUBLIEOITVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2/c1-13-7-15(3)18(8-14(13)2)12-20-11-17-6-4-5-16(9-17)10-19/h4-9,20H,11-12H2,1-3H3.
What are the key properties of 3-[[(2,4,5-trimethylphenyl)methylamino]methyl]benzonitrile?
3-[[(2,4,5-trimethylphenyl)methylamino]methyl]benzonitrile has a molecular weight of 264.37 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,4,5-trimethylphenyl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 60756328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).