4-[[3-(methoxymethyl)anilino]methyl]benzonitrile

C16H16N2O — CID 43672139

IUPAC4-[[3-(methoxymethyl)anilino]methyl]benzonitrile
SMILESCOCc1cccc(NCc2ccc(C#N)cc2)c1
InChIInChI=1S/C16H16N2O/c1-19-12-15-3-2-4-16(9-15)18-11-14-7-5-13(10-17)6-8-14/h2-9,18H,11-12H2,1H3
InChIKeyCFMKZACJTAJDEJ-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.32
Rot. Bonds5

About 4-[[3-(methoxymethyl)anilino]methyl]benzonitrile

4-[[3-(methoxymethyl)anilino]methyl]benzonitrile (PubChem CID 43672139) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-[[3-(methoxymethyl)anilino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(methoxymethyl)anilino]methyl]benzonitrile
PubChem CID43672139
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name4-[[3-(methoxymethyl)anilino]methyl]benzonitrile
SMILESCOCc1cccc(NCc2ccc(C#N)cc2)c1
InChIInChI=1S/C16H16N2O/c1-19-12-15-3-2-4-16(9-15)18-11-14-7-5-13(10-17)6-8-14/h2-9,18H,11-12H2,1H3
InChIKeyCFMKZACJTAJDEJ-UHFFFAOYSA-N
XLogP3.32
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-3-(methoxymethyl)aniline
CID 43672166
3-(methoxymethyl)-N-(naphthalen-2-ylmethyl)aniline
CID 43672062
2-fluoro-3-[[3-(methoxymethyl)anilino]methyl]benzonitrile
CID 107114498
N-[(3-bromophenyl)methyl]-3-(methoxymethyl)aniline
CID 43672072
4-(anilinomethyl)benzonitrile
CID 11148468
4-[[3-(methoxymethyl)phenyl]methylamino]-3-methylbenzonitrile
CID 61003171
3-[[3-(methoxymethyl)anilino]methyl]pyridine-2-carbonitrile
CID 62895073
3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 60751688
3-chloro-4-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile
CID 63093448
N-[(3-bromo-4-fluorophenyl)methyl]-3-(methoxymethyl)aniline
CID 43672204
2-[3-(methoxymethyl)anilino]pyridine-4-carbonitrile
CID 54965543
N-[(5-bromothiophen-3-yl)methyl]-3-(methoxymethyl)aniline
CID 43672271

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(methoxymethyl)anilino]methyl]benzonitrile?
The IUPAC name of 4-[[3-(methoxymethyl)anilino]methyl]benzonitrile (CID 43672139) is 4-[[3-(methoxymethyl)anilino]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-(methoxymethyl)anilino]methyl]benzonitrile?
The canonical SMILES for 4-[[3-(methoxymethyl)anilino]methyl]benzonitrile is COCc1cccc(NCc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[[3-(methoxymethyl)anilino]methyl]benzonitrile?
The InChIKey is CFMKZACJTAJDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-19-12-15-3-2-4-16(9-15)18-11-14-7-5-13(10-17)6-8-14/h2-9,18H,11-12H2,1H3.
What are the key properties of 4-[[3-(methoxymethyl)anilino]methyl]benzonitrile?
4-[[3-(methoxymethyl)anilino]methyl]benzonitrile has a molecular weight of 252.32 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(methoxymethyl)anilino]methyl]benzonitrile is sourced from PubChem (CID 43672139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).