3-methyl-4-[(2-pyridin-4-ylethylamino)methyl]benzonitrile

C16H17N3 — CID 114479914

IUPAC3-methyl-4-[(2-pyridin-4-ylethylamino)methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CNCCc1ccncc1
InChIInChI=1S/C16H17N3/c1-13-10-15(11-17)2-3-16(13)12-19-9-6-14-4-7-18-8-5-14/h2-5,7-8,10,19H,6,9,12H2,1H3
InChIKeyIEJDBGRYVRWWIX-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.59
Rot. Bonds5

About 3-methyl-4-[(2-pyridin-4-ylethylamino)methyl]benzonitrile

3-methyl-4-[(2-pyridin-4-ylethylamino)methyl]benzonitrile (PubChem CID 114479914) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-methyl-4-[(2-pyridin-4-ylethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[(2-pyridin-4-ylethylamino)methyl]benzonitrile
PubChem CID114479914
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name3-methyl-4-[(2-pyridin-4-ylethylamino)methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CNCCc1ccncc1
InChIInChI=1S/C16H17N3/c1-13-10-15(11-17)2-3-16(13)12-19-9-6-14-4-7-18-8-5-14/h2-5,7-8,10,19H,6,9,12H2,1H3
InChIKeyIEJDBGRYVRWWIX-UHFFFAOYSA-N
XLogP2.59
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.59
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

N-[(4-fluoro-2-methylphenyl)methyl]-2-pyridin-4-ylethanamine
CID 62134095
3-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]benzonitrile
CID 114480531
4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile
CID 114480201
4-(butylaminomethyl)-3-methylbenzonitrile
CID 114479615
3-methyl-4-[(2-pyridin-4-ylethylamino)methyl]benzamide
CID 114479915
3-methyl-4-[(pent-3-ynylamino)methyl]benzonitrile
CID 114480868
5-[(2-pyridin-4-ylethylamino)methyl]thiophene-3-carbonitrile
CID 79614452
4-[[2-[ethyl(methyl)amino]ethylamino]methyl]-3-methylbenzonitrile
CID 114480256
3-methyl-4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 114480624
4-[[(4-fluorophenyl)methylamino]methyl]-3-methylbenzonitrile
CID 114479694
N-[(2-bromo-4-methylphenyl)methyl]-2-pyridin-4-ylethanamine
CID 115556824
3-methyl-4-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 114480165

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-pyridin-4-ylethylamino)methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[(2-pyridin-4-ylethylamino)methyl]benzonitrile (CID 114479914) is 3-methyl-4-[(2-pyridin-4-ylethylamino)methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[(2-pyridin-4-ylethylamino)methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[(2-pyridin-4-ylethylamino)methyl]benzonitrile is Cc1cc(C#N)ccc1CNCCc1ccncc1.
What is the InChIKey of 3-methyl-4-[(2-pyridin-4-ylethylamino)methyl]benzonitrile?
The InChIKey is IEJDBGRYVRWWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-13-10-15(11-17)2-3-16(13)12-19-9-6-14-4-7-18-8-5-14/h2-5,7-8,10,19H,6,9,12H2,1H3.
What are the key properties of 3-methyl-4-[(2-pyridin-4-ylethylamino)methyl]benzonitrile?
3-methyl-4-[(2-pyridin-4-ylethylamino)methyl]benzonitrile has a molecular weight of 251.33 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-pyridin-4-ylethylamino)methyl]benzonitrile is sourced from PubChem (CID 114479914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).