acetonitrile;N-benzyl-N-ethyl-3-methylaniline;N,3-dimethylaniline

C26H33N3 — CID 158779403

IUPACacetonitrile;N-benzyl-N-ethyl-3-methylaniline;N,3-dimethylaniline
SMILESCC#N.CCN(Cc1ccccc1)c1cccc(C)c1.CNc1cccc(C)c1
InChIInChI=1S/C16H19N.C8H11N.C2H3N/c1-3-17(13-15-9-5-4-6-10-15)16-11-7-8-14(2)12-16;1-7-4-3-5-8(6-7)9-2;1-2-3/h4-12H,3,13H2,1-2H3;3-6,9H,1-2H3;1H3
InChIKeyIQWLTERRFILGCB-UHFFFAOYSA-N
MW387.57 g/mol
LogP6.59
Rot. Bonds5

About acetonitrile;N-benzyl-N-ethyl-3-methylaniline;N,3-dimethylaniline

acetonitrile;N-benzyl-N-ethyl-3-methylaniline;N,3-dimethylaniline (PubChem CID 158779403) has the molecular formula C26H33N3 and a molecular weight of 387.57 g/mol. Its IUPAC name is acetonitrile;N-benzyl-N-ethyl-3-methylaniline;N,3-dimethylaniline.

Molecular Properties

Compound Nameacetonitrile;N-benzyl-N-ethyl-3-methylaniline;N,3-dimethylaniline
PubChem CID158779403
Molecular FormulaC26H33N3
Molecular Weight387.57 g/mol
Exact Mass387.27
IUPAC Nameacetonitrile;N-benzyl-N-ethyl-3-methylaniline;N,3-dimethylaniline
SMILESCC#N.CCN(Cc1ccccc1)c1cccc(C)c1.CNc1cccc(C)c1
InChIInChI=1S/C16H19N.C8H11N.C2H3N/c1-3-17(13-15-9-5-4-6-10-15)16-11-7-8-14(2)12-16;1-7-4-3-5-8(6-7)9-2;1-2-3/h4-12H,3,13H2,1-2H3;3-6,9H,1-2H3;1H3
InChIKeyIQWLTERRFILGCB-UHFFFAOYSA-N
XLogP6.59
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.57
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-N-[[4-[(N-ethyl-3-methylanilino)methyl]phenyl]methyl]-3-methylaniline
CID 23342282
4-[(N-ethyl-3-methylanilino)methyl]phenol
CID 82973646
N-benzyl-N-(iodomethyl)-3-methylaniline
CID 88987786
3-aminobenzenesulfonic acid;N-benzyl-N-ethyl-3-methylaniline
CID 88811425
3-[(N-ethyl-3-methylanilino)methyl]-2-fluorobenzonitrile
CID 107114931
4-[(N-ethyl-3-methylanilino)methyl]-2,6-dimethylphenol
CID 82981488
5-[(N-ethyl-3-methylanilino)methyl]-2-methoxybenzonitrile
CID 65344258
4-[[4-[benzyl(ethyl)amino]phenyl]-[4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methyl]-N,N-diethylaniline
CID 58133446
3-[benzyl(ethyl)amino]benzaldehyde
CID 84758568
2-benzyl-2-(3-methylanilino)butanenitrile
CID 79008566
3-[3-methyl-N-(2-phenylethyl)anilino]propanenitrile
CID 22761568
2-(N-benzyl-3-methylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 18230288

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-benzyl-N-ethyl-3-methylaniline;N,3-dimethylaniline?
The IUPAC name of acetonitrile;N-benzyl-N-ethyl-3-methylaniline;N,3-dimethylaniline (CID 158779403) is acetonitrile;N-benzyl-N-ethyl-3-methylaniline;N,3-dimethylaniline.
What is the SMILES notation for acetonitrile;N-benzyl-N-ethyl-3-methylaniline;N,3-dimethylaniline?
The canonical SMILES for acetonitrile;N-benzyl-N-ethyl-3-methylaniline;N,3-dimethylaniline is CC#N.CCN(Cc1ccccc1)c1cccc(C)c1.CNc1cccc(C)c1.
What is the InChIKey of acetonitrile;N-benzyl-N-ethyl-3-methylaniline;N,3-dimethylaniline?
The InChIKey is IQWLTERRFILGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N.C8H11N.C2H3N/c1-3-17(13-15-9-5-4-6-10-15)16-11-7-8-14(2)12-16;1-7-4-3-5-8(6-7)9-2;1-2-3/h4-12H,3,13H2,1-2H3;3-6,9H,1-2H3;1H3.
What are the key properties of acetonitrile;N-benzyl-N-ethyl-3-methylaniline;N,3-dimethylaniline?
acetonitrile;N-benzyl-N-ethyl-3-methylaniline;N,3-dimethylaniline has a molecular weight of 387.57 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N-benzyl-N-ethyl-3-methylaniline;N,3-dimethylaniline is sourced from PubChem (CID 158779403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).