2-[[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]methyl]butanenitrile

C16H24N2O — CID 115254023

IUPAC2-[[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]methyl]butanenitrile
SMILESCCC(C#N)CNCCc1cc(C)c(C)cc1OC
InChIInChI=1S/C16H24N2O/c1-5-14(10-17)11-18-7-6-15-8-12(2)13(3)9-16(15)19-4/h8-9,14,18H,5-7,11H2,1-4H3
InChIKeyNKZXVRHBDSQLEC-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.99
Rot. Bonds7

About 2-[[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]methyl]butanenitrile

2-[[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]methyl]butanenitrile (PubChem CID 115254023) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-[[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]methyl]butanenitrile.

Molecular Properties

Compound Name2-[[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]methyl]butanenitrile
PubChem CID115254023
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name2-[[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]methyl]butanenitrile
SMILESCCC(C#N)CNCCc1cc(C)c(C)cc1OC
InChIInChI=1S/C16H24N2O/c1-5-14(10-17)11-18-7-6-15-8-12(2)13(3)9-16(15)19-4/h8-9,14,18H,5-7,11H2,1-4H3
InChIKeyNKZXVRHBDSQLEC-UHFFFAOYSA-N
XLogP2.99
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.99
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

2-[[2-(2-methylphenyl)ethylamino]methyl]butanenitrile
CID 115254066
2-[[2-(2-chloro-4-methoxyphenyl)ethylamino]methyl]butanenitrile
CID 115254045
3-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]propane-1,2-diol
CID 115122296
2-amino-3-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]propan-1-ol
CID 115120814
2-(2,5-dimethoxy-4-methylphenyl)-N-ethylethanamine
CID 98783839
2-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]acetaldehyde
CID 115223198
N-[2-(2-methoxy-4,5-dimethylphenyl)ethyl]ethanesulfonamide
CID 110788053
N'-[2-(2,5-dimethoxy-4-methylphenyl)ethyl]-N-ethylethane-1,2-diamine
CID 115206014
2-(2-methoxy-4,5-dimethylphenyl)ethylcarbamic acid
CID 115171106
4-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]butanoic acid
CID 115218709
[2-(2,5-dimethoxy-4-methylphenyl)ethylamino]methanol
CID 115229328
2-[(2-pyridin-4-ylethylamino)methyl]butanenitrile
CID 115254073

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]methyl]butanenitrile?
The IUPAC name of 2-[[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]methyl]butanenitrile (CID 115254023) is 2-[[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]methyl]butanenitrile.
What is the SMILES notation for 2-[[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]methyl]butanenitrile?
The canonical SMILES for 2-[[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]methyl]butanenitrile is CCC(C#N)CNCCc1cc(C)c(C)cc1OC.
What is the InChIKey of 2-[[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]methyl]butanenitrile?
The InChIKey is NKZXVRHBDSQLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-5-14(10-17)11-18-7-6-15-8-12(2)13(3)9-16(15)19-4/h8-9,14,18H,5-7,11H2,1-4H3.
What are the key properties of 2-[[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]methyl]butanenitrile?
2-[[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]methyl]butanenitrile has a molecular weight of 260.38 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]methyl]butanenitrile is sourced from PubChem (CID 115254023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).