4-[[2-[ethyl(methyl)amino]ethylamino]methyl]-3-methylbenzonitrile

C14H21N3 — CID 114480256

IUPAC4-[[2-[ethyl(methyl)amino]ethylamino]methyl]-3-methylbenzonitrile
SMILESCCN(C)CCNCc1ccc(C#N)cc1C
InChIInChI=1S/C14H21N3/c1-4-17(3)8-7-16-11-14-6-5-13(10-15)9-12(14)2/h5-6,9,16H,4,7-8,11H2,1-3H3
InChIKeyQYVWFOZBYMNQKF-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.91
Rot. Bonds6

About 4-[[2-[ethyl(methyl)amino]ethylamino]methyl]-3-methylbenzonitrile

4-[[2-[ethyl(methyl)amino]ethylamino]methyl]-3-methylbenzonitrile (PubChem CID 114480256) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 4-[[2-[ethyl(methyl)amino]ethylamino]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[2-[ethyl(methyl)amino]ethylamino]methyl]-3-methylbenzonitrile
PubChem CID114480256
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name4-[[2-[ethyl(methyl)amino]ethylamino]methyl]-3-methylbenzonitrile
SMILESCCN(C)CCNCc1ccc(C#N)cc1C
InChIInChI=1S/C14H21N3/c1-4-17(3)8-7-16-11-14-6-5-13(10-15)9-12(14)2/h5-6,9,16H,4,7-8,11H2,1-3H3
InChIKeyQYVWFOZBYMNQKF-UHFFFAOYSA-N
XLogP1.91
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(butylaminomethyl)-3-methylbenzonitrile
CID 114479615
N-[(4-chloro-2-methylphenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 104854071
4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile
CID 114480201
3-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]benzonitrile
CID 114480531
3-methyl-4-[(pent-3-ynylamino)methyl]benzonitrile
CID 114480868
3-methyl-4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 114480624
3-methyl-4-[(2-pyridin-4-ylethylamino)methyl]benzonitrile
CID 114479914
3-fluoro-4-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile
CID 62843294
3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile
CID 28586852
3-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile
CID 106427385
4-[[(4-fluorophenyl)methylamino]methyl]-3-methylbenzonitrile
CID 114479694
4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3-methylbenzonitrile
CID 106255686

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[ethyl(methyl)amino]ethylamino]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[2-[ethyl(methyl)amino]ethylamino]methyl]-3-methylbenzonitrile (CID 114480256) is 4-[[2-[ethyl(methyl)amino]ethylamino]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[2-[ethyl(methyl)amino]ethylamino]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[2-[ethyl(methyl)amino]ethylamino]methyl]-3-methylbenzonitrile is CCN(C)CCNCc1ccc(C#N)cc1C.
What is the InChIKey of 4-[[2-[ethyl(methyl)amino]ethylamino]methyl]-3-methylbenzonitrile?
The InChIKey is QYVWFOZBYMNQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-4-17(3)8-7-16-11-14-6-5-13(10-15)9-12(14)2/h5-6,9,16H,4,7-8,11H2,1-3H3.
What are the key properties of 4-[[2-[ethyl(methyl)amino]ethylamino]methyl]-3-methylbenzonitrile?
4-[[2-[ethyl(methyl)amino]ethylamino]methyl]-3-methylbenzonitrile has a molecular weight of 231.34 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[ethyl(methyl)amino]ethylamino]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114480256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).