4-[[3-(methoxymethyl)phenyl]methylamino]-3-methylbenzonitrile

C17H18N2O — CID 61003171

IUPAC4-[[3-(methoxymethyl)phenyl]methylamino]-3-methylbenzonitrile
SMILESCOCc1cccc(CNc2ccc(C#N)cc2C)c1
InChIInChI=1S/C17H18N2O/c1-13-8-14(10-18)6-7-17(13)19-11-15-4-3-5-16(9-15)12-20-2/h3-9,19H,11-12H2,1-2H3
InChIKeyCCRYXJQFMSKAIU-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.63
Rot. Bonds5

About 4-[[3-(methoxymethyl)phenyl]methylamino]-3-methylbenzonitrile

4-[[3-(methoxymethyl)phenyl]methylamino]-3-methylbenzonitrile (PubChem CID 61003171) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-[[3-(methoxymethyl)phenyl]methylamino]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[3-(methoxymethyl)phenyl]methylamino]-3-methylbenzonitrile
PubChem CID61003171
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name4-[[3-(methoxymethyl)phenyl]methylamino]-3-methylbenzonitrile
SMILESCOCc1cccc(CNc2ccc(C#N)cc2C)c1
InChIInChI=1S/C17H18N2O/c1-13-8-14(10-18)6-7-17(13)19-11-15-4-3-5-16(9-15)12-20-2/h3-9,19H,11-12H2,1-2H3
InChIKeyCCRYXJQFMSKAIU-UHFFFAOYSA-N
XLogP3.63
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile
CID 63093448
2-[[3-(methoxymethyl)phenyl]methylamino]-6-methylbenzonitrile
CID 107803576
4-[(3-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843630
4-[[3-(methoxymethyl)anilino]methyl]benzonitrile
CID 43672139
3-methoxy-4-[(3-methoxyphenyl)methylamino]benzonitrile
CID 104843645
3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 60751688
4-[(3-bromophenyl)methylamino]-3-methoxybenzonitrile
CID 104843641
4-[(4-methoxy-2-methylanilino)methyl]-3-methylbenzonitrile
CID 114480278
3-methoxy-2-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile
CID 107467080
3-[[3-(methoxymethyl)phenyl]methylamino]pyrazine-2-carbonitrile
CID 62672178
3-methyl-4-(pyridin-2-ylmethylamino)benzonitrile
CID 60930495
3-[(5-bromo-2-methylanilino)methyl]benzonitrile
CID 43729513

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(methoxymethyl)phenyl]methylamino]-3-methylbenzonitrile?
The IUPAC name of 4-[[3-(methoxymethyl)phenyl]methylamino]-3-methylbenzonitrile (CID 61003171) is 4-[[3-(methoxymethyl)phenyl]methylamino]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[3-(methoxymethyl)phenyl]methylamino]-3-methylbenzonitrile?
The canonical SMILES for 4-[[3-(methoxymethyl)phenyl]methylamino]-3-methylbenzonitrile is COCc1cccc(CNc2ccc(C#N)cc2C)c1.
What is the InChIKey of 4-[[3-(methoxymethyl)phenyl]methylamino]-3-methylbenzonitrile?
The InChIKey is CCRYXJQFMSKAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-13-8-14(10-18)6-7-17(13)19-11-15-4-3-5-16(9-15)12-20-2/h3-9,19H,11-12H2,1-2H3.
What are the key properties of 4-[[3-(methoxymethyl)phenyl]methylamino]-3-methylbenzonitrile?
4-[[3-(methoxymethyl)phenyl]methylamino]-3-methylbenzonitrile has a molecular weight of 266.34 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(methoxymethyl)phenyl]methylamino]-3-methylbenzonitrile is sourced from PubChem (CID 61003171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).