2-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-3-methylbutanenitrile

C16H24N2 — CID 115254611

IUPAC2-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-3-methylbutanenitrile
SMILESCc1ccc(C)c(CCNCC(C#N)C(C)C)c1
InChIInChI=1S/C16H24N2/c1-12(2)16(10-17)11-18-8-7-15-9-13(3)5-6-14(15)4/h5-6,9,12,16,18H,7-8,11H2,1-4H3
InChIKeyUABWGLVGKNLDRX-UHFFFAOYSA-N
MW244.38 g/mol
LogP3.23
Rot. Bonds6

About 2-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-3-methylbutanenitrile

2-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-3-methylbutanenitrile (PubChem CID 115254611) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 2-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-3-methylbutanenitrile
PubChem CID115254611
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name2-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-3-methylbutanenitrile
SMILESCc1ccc(C)c(CCNCC(C#N)C(C)C)c1
InChIInChI=1S/C16H24N2/c1-12(2)16(10-17)11-18-8-7-15-9-13(3)5-6-14(15)4/h5-6,9,12,16,18H,7-8,11H2,1-4H3
InChIKeyUABWGLVGKNLDRX-UHFFFAOYSA-N
XLogP3.23
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.23
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

2-[[2-(2,4-difluorophenyl)ethylamino]methyl]-3-methylbutanenitrile
CID 115254633
N-[2-(2,5-dimethylphenyl)ethyl]-2-methylbutane-1,4-diamine
CID 115202717
2-(2,5-dimethylphenyl)-N-ethylethanamine
CID 62537525
1-N-[2-(2,5-dimethylphenyl)ethyl]-2-methylpropane-1,2-diamine
CID 115136100
5-(2,5-dimethylphenyl)-3-methyl-N-(2-methylpropyl)pentan-1-amine
CID 65305044
3-[[2-(2,5-dimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248127
4-(2,5-dimethylphenyl)-2,3-dimethyl-N-propylbutan-1-amine
CID 81016684
2-(2-chloroethyl)-1,4-dimethylbenzene
CID 53403519
4-[2-(2,5-dimethylphenyl)ethylamino]butan-1-ol
CID 115217740
N-(cyclopropylmethyl)-2-(2,5-dimethylphenyl)ethanamine
CID 62538182
2-[[2-(2-methylphenyl)ethylamino]methyl]butanenitrile
CID 115254066
2-(2,5-dimethylphenyl)-N-(thiophen-2-ylmethyl)ethanamine
CID 62538017

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-3-methylbutanenitrile (CID 115254611) is 2-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-3-methylbutanenitrile is Cc1ccc(C)c(CCNCC(C#N)C(C)C)c1.
What is the InChIKey of 2-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-3-methylbutanenitrile?
The InChIKey is UABWGLVGKNLDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-12(2)16(10-17)11-18-8-7-15-9-13(3)5-6-14(15)4/h5-6,9,12,16,18H,7-8,11H2,1-4H3.
What are the key properties of 2-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-3-methylbutanenitrile?
2-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-3-methylbutanenitrile has a molecular weight of 244.38 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-dimethylphenyl)ethylamino]methyl]-3-methylbutanenitrile is sourced from PubChem (CID 115254611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).