5-[(4-methoxyphenyl)methylamino]benzene-1,3-dicarbonitrile

C16H13N3O — CID 174921952

IUPAC5-[(4-methoxyphenyl)methylamino]benzene-1,3-dicarbonitrile
SMILESCOc1ccc(CNc2cc(C#N)cc(C#N)c2)cc1
InChIInChI=1S/C16H13N3O/c1-20-16-4-2-12(3-5-16)11-19-15-7-13(9-17)6-14(8-15)10-18/h2-8,19H,11H2,1H3
InChIKeyASSFXMVRMDMDNB-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.05
Rot. Bonds4

About 5-[(4-methoxyphenyl)methylamino]benzene-1,3-dicarbonitrile

5-[(4-methoxyphenyl)methylamino]benzene-1,3-dicarbonitrile (PubChem CID 174921952) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methylamino]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methylamino]benzene-1,3-dicarbonitrile
PubChem CID174921952
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name5-[(4-methoxyphenyl)methylamino]benzene-1,3-dicarbonitrile
SMILESCOc1ccc(CNc2cc(C#N)cc(C#N)c2)cc1
InChIInChI=1S/C16H13N3O/c1-20-16-4-2-12(3-5-16)11-19-15-7-13(9-17)6-14(8-15)10-18/h2-8,19H,11H2,1H3
InChIKeyASSFXMVRMDMDNB-UHFFFAOYSA-N
XLogP3.05
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile
CID 62103150
4-amino-3-[(4-methoxyphenyl)methylamino]benzonitrile
CID 104711379
3,5-dichloro-N-[(4-methoxyphenyl)methyl]aniline
CID 23994439
3,4,5-trifluoro-N-[(4-methoxyphenyl)methyl]aniline
CID 62809233
3-[[2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112918663
3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile
CID 104713419
N-[(4-methoxyphenyl)methyl]-3,4-dimethylaniline
CID 775241
4-[2-[(4-methoxyphenyl)methylamino]phenyl]benzonitrile
CID 122184594
2-[(4-methoxyphenyl)methylamino]-5-methylbenzonitrile
CID 107926880
5-[(4-methoxyphenyl)methylamino]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 25020034
N-(3-cyanophenyl)-2-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
CID 109258170
4-(2-methoxyethoxy)-N-[(4-methoxyphenyl)methyl]aniline
CID 43734131

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methylamino]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[(4-methoxyphenyl)methylamino]benzene-1,3-dicarbonitrile (CID 174921952) is 5-[(4-methoxyphenyl)methylamino]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[(4-methoxyphenyl)methylamino]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[(4-methoxyphenyl)methylamino]benzene-1,3-dicarbonitrile is COc1ccc(CNc2cc(C#N)cc(C#N)c2)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methylamino]benzene-1,3-dicarbonitrile?
The InChIKey is ASSFXMVRMDMDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O/c1-20-16-4-2-12(3-5-16)11-19-15-7-13(9-17)6-14(8-15)10-18/h2-8,19H,11H2,1H3.
What are the key properties of 5-[(4-methoxyphenyl)methylamino]benzene-1,3-dicarbonitrile?
5-[(4-methoxyphenyl)methylamino]benzene-1,3-dicarbonitrile has a molecular weight of 263.30 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methylamino]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 174921952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).