3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile

C17H18N2O — CID 60751688

IUPAC3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
SMILESCOCc1ccc(CNCc2cccc(C#N)c2)cc1
InChIInChI=1S/C17H18N2O/c1-20-13-15-7-5-14(6-8-15)11-19-12-17-4-2-3-16(9-17)10-18/h2-9,19H,11-13H2,1H3
InChIKeyKSHCCVDUMLPKQB-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.99
Rot. Bonds6

About 3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile

3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile (PubChem CID 60751688) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
PubChem CID60751688
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
SMILESCOCc1ccc(CNCc2cccc(C#N)c2)cc1
InChIInChI=1S/C17H18N2O/c1-20-13-15-7-5-14(6-8-15)11-19-12-17-4-2-3-16(9-17)10-18/h2-9,19H,11-13H2,1H3
InChIKeyKSHCCVDUMLPKQB-UHFFFAOYSA-N
XLogP2.99
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate
CID 60685712
3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 60756462
3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54936274
3-[(3-methoxypropylamino)methyl]benzonitrile
CID 28673378
3-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 60917854
3-[[(3,5-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54980443
3-[[(3-fluoro-4-methylphenyl)methylamino]methyl]benzonitrile
CID 60711205
4-[[3-(methoxymethyl)anilino]methyl]benzonitrile
CID 43672139
3-[(2,2-dimethylpropylamino)methyl]benzonitrile
CID 61166413
3-[[(2,4,5-trimethylphenyl)methylamino]methyl]benzonitrile
CID 60756328
3-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile
CID 62843600
3-[(pyrimidin-5-ylmethylamino)methyl]benzonitrile
CID 55110281

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile (CID 60751688) is 3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile is COCc1ccc(CNCc2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile?
The InChIKey is KSHCCVDUMLPKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-20-13-15-7-5-14(6-8-15)11-19-12-17-4-2-3-16(9-17)10-18/h2-9,19H,11-13H2,1H3.
What are the key properties of 3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile?
3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile has a molecular weight of 266.34 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile is sourced from PubChem (CID 60751688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).