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

C16H15ClN2O — CID 63093448

IUPAC3-chloro-4-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile
SMILESCOCc1cccc(CNc2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C16H15ClN2O/c1-20-11-14-4-2-3-13(7-14)10-19-16-6-5-12(9-18)8-15(16)17/h2-8,19H,10-11H2,1H3
InChIKeyKNIPHOFODKCEOK-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.97
Rot. Bonds5

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

3-chloro-4-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile (PubChem CID 63093448) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 3-chloro-4-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile
PubChem CID63093448
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name3-chloro-4-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile
SMILESCOCc1cccc(CNc2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C16H15ClN2O/c1-20-11-14-4-2-3-13(7-14)10-19-16-6-5-12(9-18)8-15(16)17/h2-8,19H,10-11H2,1H3
InChIKeyKNIPHOFODKCEOK-UHFFFAOYSA-N
XLogP3.97
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(methoxymethyl)phenyl]methylamino]-3-methylbenzonitrile
CID 61003171
3-[(4-amino-2-chloroanilino)methyl]benzonitrile
CID 62312004
3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile
CID 106899839
2-[[3-(methoxymethyl)phenyl]methylamino]-6-methylbenzonitrile
CID 107803576
4-[[3-(methoxymethyl)anilino]methyl]benzonitrile
CID 43672139
4-[(3-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843630
N-[3-chloro-4-[(3-cyanophenyl)methylamino]phenyl]acetamide
CID 71978101
3-chloro-4-[(2-ethylphenyl)methylamino]benzonitrile
CID 64680342
4-[(3,4-dichlorophenyl)methylamino]-3-methoxybenzonitrile
CID 104848048
3-methoxy-4-[(3-methoxyphenyl)methylamino]benzonitrile
CID 104843645
3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 60751688
N-[4-[(2-chloro-4-cyanoanilino)methyl]phenyl]acetamide
CID 107807525

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile?
The IUPAC name of 3-chloro-4-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile (CID 63093448) is 3-chloro-4-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile?
The canonical SMILES for 3-chloro-4-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile is COCc1cccc(CNc2ccc(C#N)cc2Cl)c1.
What is the InChIKey of 3-chloro-4-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile?
The InChIKey is KNIPHOFODKCEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-20-11-14-4-2-3-13(7-14)10-19-16-6-5-12(9-18)8-15(16)17/h2-8,19H,10-11H2,1H3.
What are the key properties of 3-chloro-4-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile?
3-chloro-4-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile has a molecular weight of 286.76 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile is sourced from PubChem (CID 63093448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).