2-[[2-(2-methylphenyl)ethylamino]methyl]butanenitrile

C14H20N2 — CID 115254066

IUPAC2-[[2-(2-methylphenyl)ethylamino]methyl]butanenitrile
SMILESCCC(C#N)CNCCc1ccccc1C
InChIInChI=1S/C14H20N2/c1-3-13(10-15)11-16-9-8-14-7-5-4-6-12(14)2/h4-7,13,16H,3,8-9,11H2,1-2H3
InChIKeyWGZVNGVZWWMKOH-UHFFFAOYSA-N
MW216.33 g/mol
LogP2.68
Rot. Bonds6

About 2-[[2-(2-methylphenyl)ethylamino]methyl]butanenitrile

2-[[2-(2-methylphenyl)ethylamino]methyl]butanenitrile (PubChem CID 115254066) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 2-[[2-(2-methylphenyl)ethylamino]methyl]butanenitrile.

Molecular Properties

Compound Name2-[[2-(2-methylphenyl)ethylamino]methyl]butanenitrile
PubChem CID115254066
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name2-[[2-(2-methylphenyl)ethylamino]methyl]butanenitrile
SMILESCCC(C#N)CNCCc1ccccc1C
InChIInChI=1S/C14H20N2/c1-3-13(10-15)11-16-9-8-14-7-5-4-6-12(14)2/h4-7,13,16H,3,8-9,11H2,1-2H3
InChIKeyWGZVNGVZWWMKOH-UHFFFAOYSA-N
XLogP2.68
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methylphenyl)ethylamino]butan-2-ol
CID 79749191
2-[[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]methyl]butanenitrile
CID 115254023
2-[[2-(1-benzofuran-3-yl)ethylamino]methyl]butanenitrile
CID 115254079
2,2-diethoxy-N-[2-(2-methylphenyl)ethyl]ethanamine
CID 81094380
3-hydroxy-4-[2-(2-methylphenyl)ethylamino]butanoic acid
CID 103256406
2-[(2-pyridin-4-ylethylamino)methyl]butanenitrile
CID 115254073
2-[[(2-bromophenyl)methylamino]methyl]butanenitrile
CID 115253867
2-[[2-(2-chloro-4-methoxyphenyl)ethylamino]methyl]butanenitrile
CID 115254045
N-[2-(2-methylphenyl)ethyl]prop-2-yn-1-amine
CID 112722414
2-[[(4-ethylphenyl)methylamino]methyl]butanenitrile
CID 115253744
1-[[2-(2-methylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242531
3-[2-(2-methylphenyl)ethylamino]-3-phenylpropanenitrile
CID 79749127

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methylphenyl)ethylamino]methyl]butanenitrile?
The IUPAC name of 2-[[2-(2-methylphenyl)ethylamino]methyl]butanenitrile (CID 115254066) is 2-[[2-(2-methylphenyl)ethylamino]methyl]butanenitrile.
What is the SMILES notation for 2-[[2-(2-methylphenyl)ethylamino]methyl]butanenitrile?
The canonical SMILES for 2-[[2-(2-methylphenyl)ethylamino]methyl]butanenitrile is CCC(C#N)CNCCc1ccccc1C.
What is the InChIKey of 2-[[2-(2-methylphenyl)ethylamino]methyl]butanenitrile?
The InChIKey is WGZVNGVZWWMKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c1-3-13(10-15)11-16-9-8-14-7-5-4-6-12(14)2/h4-7,13,16H,3,8-9,11H2,1-2H3.
What are the key properties of 2-[[2-(2-methylphenyl)ethylamino]methyl]butanenitrile?
2-[[2-(2-methylphenyl)ethylamino]methyl]butanenitrile has a molecular weight of 216.33 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methylphenyl)ethylamino]methyl]butanenitrile is sourced from PubChem (CID 115254066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).