4-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile

C17H26N2O — CID 63061854

IUPAC4-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
SMILESCc1cc(CNCC(C)C)cc(C)c1OCCCC#N
InChIInChI=1S/C17H26N2O/c1-13(2)11-19-12-16-9-14(3)17(15(4)10-16)20-8-6-5-7-18/h9-10,13,19H,5-6,8,11-12H2,1-4H3
InChIKeyINOQSZXJQMCYAO-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.73
Rot. Bonds8

About 4-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile

4-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile (PubChem CID 63061854) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 4-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
PubChem CID63061854
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name4-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
SMILESCc1cc(CNCC(C)C)cc(C)c1OCCCC#N
InChIInChI=1S/C17H26N2O/c1-13(2)11-19-12-16-9-14(3)17(15(4)10-16)20-8-6-5-7-18/h9-10,13,19H,5-6,8,11-12H2,1-4H3
InChIKeyINOQSZXJQMCYAO-UHFFFAOYSA-N
XLogP3.73
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.73
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

5-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 63061507
4-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 107743953
N-[[4-(4-methoxybutoxy)-3,5-dimethylphenyl]methyl]-2-methylpropan-1-amine
CID 104647029
N-[(3,5-dimethyl-4-propoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63061678
4-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 115961537
N-[[3,5-dimethyl-4-(2-methylpropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63499791
5-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 115961536
N-[[4-(methoxymethoxy)-3,5-dimethylphenyl]methyl]-2-methylpropan-1-amine
CID 65365718
2-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 63061508
2-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
CID 63061683
4-[4-(2-aminobutyl)-2,6-dimethylphenoxy]butanenitrile
CID 54930345
5-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 63058137

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile?
The IUPAC name of 4-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile (CID 63061854) is 4-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile is Cc1cc(CNCC(C)C)cc(C)c1OCCCC#N.
What is the InChIKey of 4-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile?
The InChIKey is INOQSZXJQMCYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-13(2)11-19-12-16-9-14(3)17(15(4)10-16)20-8-6-5-7-18/h9-10,13,19H,5-6,8,11-12H2,1-4H3.
What are the key properties of 4-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile?
4-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile has a molecular weight of 274.41 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile is sourced from PubChem (CID 63061854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).