2,2-bis[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)acetonitrile

C25H27N3O — CID 100984975

IUPAC2,2-bis[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C25H27N3O/c1-27(2)22-12-6-19(7-13-22)25(18-26,21-10-16-24(29-5)17-11-21)20-8-14-23(15-9-20)28(3)4/h6-17H,1-5H3
InChIKeyPCYAWEBLYFTVQI-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.69
Rot. Bonds6

About 2,2-bis[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)acetonitrile

2,2-bis[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)acetonitrile (PubChem CID 100984975) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is 2,2-bis[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2,2-bis[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)acetonitrile
PubChem CID100984975
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name2,2-bis[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C25H27N3O/c1-27(2)22-12-6-19(7-13-22)25(18-26,21-10-16-24(29-5)17-11-21)20-8-14-23(15-9-20)28(3)4/h6-17H,1-5H3
InChIKeyPCYAWEBLYFTVQI-UHFFFAOYSA-N
XLogP4.69
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2,2-bis[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetonitrile
CID 102013870
4-N,4-N-bis(4-methoxyphenyl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 70476118
ethane;1-methoxy-4-methylbenzene;N,N,4-trimethylaniline
CID 142497579
[4-(dimethylamino)phenyl]-(4-methoxyphenyl)-(4-propan-2-ylphenyl)methanol
CID 101076282
[4-(dimethylamino)phenyl] cyanate
CID 143832425
2-amino-2-(4-methoxyphenyl)propanenitrile
CID 16787695
6-methoxy-N,N-dimethylnaphthalen-2-amine
CID 117043645
4-methoxy-N-(4-methoxyphenyl)-N-methylaniline;hydrochloride
CID 175476332
4-[dibromo-(4-methoxyphenyl)-λ4-tellanyl]-N,N-dimethylaniline
CID 23265035
[4-(dimethylamino)phenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methanol
CID 101076289
(3,5-diethylphenyl)-[4-(dimethylamino)phenyl]-(4-methoxyphenyl)methanol
CID 101076301
2-(4-methoxyphenyl)-2-phenylpropanenitrile
CID 175950796

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)acetonitrile?
The IUPAC name of 2,2-bis[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)acetonitrile (CID 100984975) is 2,2-bis[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2,2-bis[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)acetonitrile?
The canonical SMILES for 2,2-bis[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)acetonitrile is COc1ccc(C(C#N)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 2,2-bis[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)acetonitrile?
The InChIKey is PCYAWEBLYFTVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O/c1-27(2)22-12-6-19(7-13-22)25(18-26,21-10-16-24(29-5)17-11-21)20-8-14-23(15-9-20)28(3)4/h6-17H,1-5H3.
What are the key properties of 2,2-bis[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)acetonitrile?
2,2-bis[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)acetonitrile has a molecular weight of 385.51 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)acetonitrile is sourced from PubChem (CID 100984975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).