3-[cyano-(4-methoxyanilino)methyl]benzonitrile

C16H13N3O — CID 60987197

IUPAC3-[cyano-(4-methoxyanilino)methyl]benzonitrile
SMILESCOc1ccc(NC(C#N)c2cccc(C#N)c2)cc1
InChIInChI=1S/C16H13N3O/c1-20-15-7-5-14(6-8-15)19-16(11-18)13-4-2-3-12(9-13)10-17/h2-9,16,19H,1H3
InChIKeyDXULJFRMFWPDAM-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.24
Rot. Bonds4

About 3-[cyano-(4-methoxyanilino)methyl]benzonitrile

3-[cyano-(4-methoxyanilino)methyl]benzonitrile (PubChem CID 60987197) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-[cyano-(4-methoxyanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[cyano-(4-methoxyanilino)methyl]benzonitrile
PubChem CID60987197
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name3-[cyano-(4-methoxyanilino)methyl]benzonitrile
SMILESCOc1ccc(NC(C#N)c2cccc(C#N)c2)cc1
InChIInChI=1S/C16H13N3O/c1-20-15-7-5-14(6-8-15)19-16(11-18)13-4-2-3-12(9-13)10-17/h2-9,16,19H,1H3
InChIKeyDXULJFRMFWPDAM-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxyanilino)-2-(3-methoxyphenyl)acetonitrile
CID 60990435
(2S)-2-anilino-2-(4-methoxyphenyl)acetonitrile
CID 899635
3-[1-(4-methoxyphenyl)ethyl]benzonitrile
CID 173090876
3-[1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]benzonitrile
CID 81367263
2-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile
CID 60987304
2-(3-chloro-4-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile
CID 65026574
2-(3-fluoro-4-hydroxyphenyl)-2-(4-methoxyanilino)acetonitrile
CID 107686148
2-(3-chloroanilino)-2-(3-methoxyphenyl)acetonitrile
CID 54887016
3-[(2-bromoanilino)-cyanomethyl]benzonitrile
CID 54886944
3-[cyano-(prop-2-ynylamino)methyl]benzonitrile
CID 62354501
2-anilino-2-(3-propan-2-yloxyphenyl)acetonitrile
CID 61212447
3-[1-hydroxy-3-(4-methoxyphenyl)propyl]benzonitrile
CID 115481149

Frequently Asked Questions

What is the IUPAC name of 3-[cyano-(4-methoxyanilino)methyl]benzonitrile?
The IUPAC name of 3-[cyano-(4-methoxyanilino)methyl]benzonitrile (CID 60987197) is 3-[cyano-(4-methoxyanilino)methyl]benzonitrile.
What is the SMILES notation for 3-[cyano-(4-methoxyanilino)methyl]benzonitrile?
The canonical SMILES for 3-[cyano-(4-methoxyanilino)methyl]benzonitrile is COc1ccc(NC(C#N)c2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[cyano-(4-methoxyanilino)methyl]benzonitrile?
The InChIKey is DXULJFRMFWPDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O/c1-20-15-7-5-14(6-8-15)19-16(11-18)13-4-2-3-12(9-13)10-17/h2-9,16,19H,1H3.
What are the key properties of 3-[cyano-(4-methoxyanilino)methyl]benzonitrile?
3-[cyano-(4-methoxyanilino)methyl]benzonitrile has a molecular weight of 263.30 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyano-(4-methoxyanilino)methyl]benzonitrile is sourced from PubChem (CID 60987197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).