2-[4-[4-(dimethylamino)anilino]phenyl]acetonitrile

C16H17N3 — CID 82536552

IUPAC2-[4-[4-(dimethylamino)anilino]phenyl]acetonitrile
SMILESCN(C)c1ccc(Nc2ccc(CC#N)cc2)cc1
InChIInChI=1S/C16H17N3/c1-19(2)16-9-7-15(8-10-16)18-14-5-3-13(4-6-14)11-12-17/h3-10,18H,11H2,1-2H3
InChIKeyXIECQUDTHSNQSE-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.56
Rot. Bonds4

About 2-[4-[4-(dimethylamino)anilino]phenyl]acetonitrile

2-[4-[4-(dimethylamino)anilino]phenyl]acetonitrile (PubChem CID 82536552) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[4-[4-(dimethylamino)anilino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[4-(dimethylamino)anilino]phenyl]acetonitrile
PubChem CID82536552
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name2-[4-[4-(dimethylamino)anilino]phenyl]acetonitrile
SMILESCN(C)c1ccc(Nc2ccc(CC#N)cc2)cc1
InChIInChI=1S/C16H17N3/c1-19(2)16-9-7-15(8-10-16)18-14-5-3-13(4-6-14)11-12-17/h3-10,18H,11H2,1-2H3
InChIKeyXIECQUDTHSNQSE-UHFFFAOYSA-N
XLogP3.56
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile
CID 170886404
2-[4-(4-aminoanilino)phenyl]acetonitrile
CID 62302194
2-[4-(4-fluoroanilino)phenyl]acetonitrile
CID 82537219
2-[4-(cyanomethylamino)phenyl]acetonitrile
CID 60720877
2-[4-(ethylamino)phenyl]acetonitrile
CID 43229025
2-[3-(dimethylamino)phenyl]acetonitrile
CID 53403559
4-[4-(dimethylamino)anilino]pyridine-2-carbonitrile
CID 62925124
2-[4-(3-methylbutan-2-ylamino)phenyl]acetonitrile
CID 43722269
2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610798
2-[4-(5-amino-2-methylanilino)phenyl]acetonitrile
CID 62589616
CID 88913923
CID 88913923
2-[4-[(5-aminopyrimidin-2-yl)amino]phenyl]acetonitrile
CID 62303544

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(dimethylamino)anilino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[4-(dimethylamino)anilino]phenyl]acetonitrile (CID 82536552) is 2-[4-[4-(dimethylamino)anilino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[4-(dimethylamino)anilino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[4-(dimethylamino)anilino]phenyl]acetonitrile is CN(C)c1ccc(Nc2ccc(CC#N)cc2)cc1.
What is the InChIKey of 2-[4-[4-(dimethylamino)anilino]phenyl]acetonitrile?
The InChIKey is XIECQUDTHSNQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-19(2)16-9-7-15(8-10-16)18-14-5-3-13(4-6-14)11-12-17/h3-10,18H,11H2,1-2H3.
What are the key properties of 2-[4-[4-(dimethylamino)anilino]phenyl]acetonitrile?
2-[4-[4-(dimethylamino)anilino]phenyl]acetonitrile has a molecular weight of 251.33 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(dimethylamino)anilino]phenyl]acetonitrile is sourced from PubChem (CID 82536552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).