4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzonitrile

C17H18N2O — CID 114481139

IUPAC4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzonitrile
SMILESCOc1ccc(N(C)Cc2ccc(C#N)cc2C)cc1
InChIInChI=1S/C17H18N2O/c1-13-10-14(11-18)4-5-15(13)12-19(2)16-6-8-17(20-3)9-7-16/h4-10H,12H2,1-3H3
InChIKeyGRCSNRGSRVGTDP-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.51
Rot. Bonds4

About 4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzonitrile

4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzonitrile (PubChem CID 114481139) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzonitrile
PubChem CID114481139
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzonitrile
SMILESCOc1ccc(N(C)Cc2ccc(C#N)cc2C)cc1
InChIInChI=1S/C17H18N2O/c1-13-10-14(11-18)4-5-15(13)12-19(2)16-6-8-17(20-3)9-7-16/h4-10H,12H2,1-3H3
InChIKeyGRCSNRGSRVGTDP-UHFFFAOYSA-N
XLogP3.51
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]benzonitrile
CID 102876735
4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481488
4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzoic acid
CID 114485460
3-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]benzonitrile
CID 102876736
5-methoxy-2-[(4-methoxy-N-methylanilino)methyl]phenol
CID 82978581
3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile
CID 114480950
4-[(2-fluoro-N-methylanilino)methyl]-3-methylbenzonitrile
CID 114481147
4-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-3-methylbenzonitrile
CID 104930100
4-[(4-methoxy-2-methylanilino)methyl]-3-methylbenzonitrile
CID 114480278
4-methoxy-2-[(4-methoxy-N-methylanilino)methyl]phenol
CID 82978580
4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114484816
4-(bromomethyl)-N-[(4-methoxyphenyl)methyl]-N,3-dimethylaniline
CID 107081032

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzonitrile (CID 114481139) is 4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzonitrile is COc1ccc(N(C)Cc2ccc(C#N)cc2C)cc1.
What is the InChIKey of 4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzonitrile?
The InChIKey is GRCSNRGSRVGTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-13-10-14(11-18)4-5-15(13)12-19(2)16-6-8-17(20-3)9-7-16/h4-10H,12H2,1-3H3.
What are the key properties of 4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzonitrile?
4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzonitrile has a molecular weight of 266.34 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114481139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).