3-[[methyl(pentyl)amino]methyl]benzonitrile

C14H20N2 — CID 43294880

IUPAC3-[[methyl(pentyl)amino]methyl]benzonitrile
SMILESCCCCCN(C)Cc1cccc(C#N)c1
InChIInChI=1S/C14H20N2/c1-3-4-5-9-16(2)12-14-8-6-7-13(10-14)11-15/h6-8,10H,3-5,9,12H2,1-2H3
InChIKeyRDOZYLQSMRDNHV-UHFFFAOYSA-N
MW216.33 g/mol
LogP3.18
Rot. Bonds6

About 3-[[methyl(pentyl)amino]methyl]benzonitrile

3-[[methyl(pentyl)amino]methyl]benzonitrile (PubChem CID 43294880) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 3-[[methyl(pentyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[methyl(pentyl)amino]methyl]benzonitrile
PubChem CID43294880
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name3-[[methyl(pentyl)amino]methyl]benzonitrile
SMILESCCCCCN(C)Cc1cccc(C#N)c1
InChIInChI=1S/C14H20N2/c1-3-4-5-9-16(2)12-14-8-6-7-13(10-14)11-15/h6-8,10H,3-5,9,12H2,1-2H3
InChIKeyRDOZYLQSMRDNHV-UHFFFAOYSA-N
XLogP3.18
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-[[methyl-[3-(2-phenylethoxy)propyl]amino]methyl]benzonitrile
CID 87013174
3-[[methyl(2-phenoxyethyl)amino]methyl]benzonitrile
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3-[[3-[benzyl(methyl)amino]propylamino]methyl]benzonitrile
CID 43824534
3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]benzonitrile
CID 104563017
2-[(3-cyanophenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 54978960
3-[[(4-iodophenyl)methyl-methylamino]methyl]benzonitrile
CID 65476778
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
3-[[(2-hydroxy-2-methylbutyl)-methylamino]methyl]benzonitrile
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3-[[methyl-[2-[(R)-phenylsulfinyl]ethyl]amino]methyl]benzonitrile
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3-[[2-(dimethylamino)ethyl-ethylamino]methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(pentyl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[methyl(pentyl)amino]methyl]benzonitrile (CID 43294880) is 3-[[methyl(pentyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[methyl(pentyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[methyl(pentyl)amino]methyl]benzonitrile is CCCCCN(C)Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[methyl(pentyl)amino]methyl]benzonitrile?
The InChIKey is RDOZYLQSMRDNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c1-3-4-5-9-16(2)12-14-8-6-7-13(10-14)11-15/h6-8,10H,3-5,9,12H2,1-2H3.
What are the key properties of 3-[[methyl(pentyl)amino]methyl]benzonitrile?
3-[[methyl(pentyl)amino]methyl]benzonitrile has a molecular weight of 216.33 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(pentyl)amino]methyl]benzonitrile is sourced from PubChem (CID 43294880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).