2-[benzyl(methyl)amino]-2-[4-(dimethylamino)phenyl]acetonitrile

C18H21N3 — CID 84757296

IUPAC2-[benzyl(methyl)amino]-2-[4-(dimethylamino)phenyl]acetonitrile
SMILESCN(C)c1ccc(C(C#N)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C18H21N3/c1-20(2)17-11-9-16(10-12-17)18(13-19)21(3)14-15-7-5-4-6-8-15/h4-12,18H,14H2,1-3H3
InChIKeyRMAAJXKJYPHVSC-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.45
Rot. Bonds5

About 2-[benzyl(methyl)amino]-2-[4-(dimethylamino)phenyl]acetonitrile

2-[benzyl(methyl)amino]-2-[4-(dimethylamino)phenyl]acetonitrile (PubChem CID 84757296) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-2-[4-(dimethylamino)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-2-[4-(dimethylamino)phenyl]acetonitrile
PubChem CID84757296
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name2-[benzyl(methyl)amino]-2-[4-(dimethylamino)phenyl]acetonitrile
SMILESCN(C)c1ccc(C(C#N)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C18H21N3/c1-20(2)17-11-9-16(10-12-17)18(13-19)21(3)14-15-7-5-4-6-8-15/h4-12,18H,14H2,1-3H3
InChIKeyRMAAJXKJYPHVSC-UHFFFAOYSA-N
XLogP3.45
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(dimethylamino)phenyl]-3-phenylpropanenitrile
CID 82139261
2-[benzyl(methyl)amino]-2-(3-nitrophenyl)acetonitrile
CID 84757314
2,2-bis[4-(dimethylamino)phenyl]acetonitrile
CID 12561421
2-[benzyl(methyl)amino]-4-phenylbutanenitrile
CID 11161390
2-[4-(dimethylamino)phenyl]-3-phenylbutanenitrile
CID 82140216
(1S)-N,N'-dibenzyl-N,N'-dimethyl-1-phenylbut-2-yne-1,4-diamine
CID 155934629
(2S,3R)-2-[benzyl(methyl)amino]-3-phenylpentanedinitrile
CID 101450206
N-benzyl-N-methylbutan-2-amine
CID 15496809
2-[4-(dimethylamino)phenyl]butanenitrile
CID 83684528
(1S)-N-benzyl-N-methyl-1-phenylethanamine
CID 122522292
2-[butyl(methyl)amino]-2-[4-(diethylaminomethyl)phenyl]acetonitrile
CID 84757721
N'-benzyl-N'-methyl-1-phenylmethanediamine
CID 118464289

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-2-[4-(dimethylamino)phenyl]acetonitrile?
The IUPAC name of 2-[benzyl(methyl)amino]-2-[4-(dimethylamino)phenyl]acetonitrile (CID 84757296) is 2-[benzyl(methyl)amino]-2-[4-(dimethylamino)phenyl]acetonitrile.
What is the SMILES notation for 2-[benzyl(methyl)amino]-2-[4-(dimethylamino)phenyl]acetonitrile?
The canonical SMILES for 2-[benzyl(methyl)amino]-2-[4-(dimethylamino)phenyl]acetonitrile is CN(C)c1ccc(C(C#N)N(C)Cc2ccccc2)cc1.
What is the InChIKey of 2-[benzyl(methyl)amino]-2-[4-(dimethylamino)phenyl]acetonitrile?
The InChIKey is RMAAJXKJYPHVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-20(2)17-11-9-16(10-12-17)18(13-19)21(3)14-15-7-5-4-6-8-15/h4-12,18H,14H2,1-3H3.
What are the key properties of 2-[benzyl(methyl)amino]-2-[4-(dimethylamino)phenyl]acetonitrile?
2-[benzyl(methyl)amino]-2-[4-(dimethylamino)phenyl]acetonitrile has a molecular weight of 279.39 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-2-[4-(dimethylamino)phenyl]acetonitrile is sourced from PubChem (CID 84757296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).