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

C17H26N2O — CID 63061508

IUPAC2-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
SMILESCCC(C#N)Oc1c(C)cc(CNCC(C)C)cc1C
InChIInChI=1S/C17H26N2O/c1-6-16(9-18)20-17-13(4)7-15(8-14(17)5)11-19-10-12(2)3/h7-8,12,16,19H,6,10-11H2,1-5H3
InChIKeyIDCFJCGYUZSQRQ-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.73
Rot. Bonds7

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

2-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile (PubChem CID 63061508) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
PubChem CID63061508
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name2-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
SMILESCCC(C#N)Oc1c(C)cc(CNCC(C)C)cc1C
InChIInChI=1S/C17H26N2O/c1-6-16(9-18)20-17-13(4)7-15(8-14(17)5)11-19-10-12(2)3/h7-8,12,16,19H,6,10-11H2,1-5H3
InChIKeyIDCFJCGYUZSQRQ-UHFFFAOYSA-N
XLogP3.73
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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

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Related Compounds

4-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 63061854
5-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 63061507
N-[(3,5-dimethyl-4-propoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63061678
2-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
CID 63061683
N-[[3,5-dimethyl-4-(2-methylpropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63499791
N-[[4-(methoxymethoxy)-3,5-dimethylphenyl]methyl]-2-methylpropan-1-amine
CID 65365718
N-[[4-(4-methoxybutoxy)-3,5-dimethylphenyl]methyl]-2-methylpropan-1-amine
CID 104647029
N-[(4-butan-2-yloxy-3,5-dimethylphenyl)methyl]propan-1-amine
CID 43276756
2-[2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile
CID 112608340
2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]butanenitrile
CID 112621679
N-[(3,5-dimethyl-4-pentan-2-yloxyphenyl)methyl]propan-1-amine
CID 107890682
4-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 107743953

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile?
The IUPAC name of 2-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile (CID 63061508) is 2-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile.
What is the SMILES notation for 2-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile?
The canonical SMILES for 2-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile is CCC(C#N)Oc1c(C)cc(CNCC(C)C)cc1C.
What is the InChIKey of 2-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile?
The InChIKey is IDCFJCGYUZSQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-6-16(9-18)20-17-13(4)7-15(8-14(17)5)11-19-10-12(2)3/h7-8,12,16,19H,6,10-11H2,1-5H3.
What are the key properties of 2-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile?
2-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile has a molecular weight of 274.41 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile is sourced from PubChem (CID 63061508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).