4-[4-(2-aminobutyl)-2,6-dimethylphenoxy]butanenitrile

C16H24N2O — CID 54930345

IUPAC4-[4-(2-aminobutyl)-2,6-dimethylphenoxy]butanenitrile
SMILESCCC(N)Cc1cc(C)c(OCCCC#N)c(C)c1
InChIInChI=1S/C16H24N2O/c1-4-15(18)11-14-9-12(2)16(13(3)10-14)19-8-6-5-7-17/h9-10,15H,4-6,8,11,18H2,1-3H3
InChIKeyFLLYCKGUYCJSOW-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.27
Rot. Bonds7

About 4-[4-(2-aminobutyl)-2,6-dimethylphenoxy]butanenitrile

4-[4-(2-aminobutyl)-2,6-dimethylphenoxy]butanenitrile (PubChem CID 54930345) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-[4-(2-aminobutyl)-2,6-dimethylphenoxy]butanenitrile.

Molecular Properties

Compound Name4-[4-(2-aminobutyl)-2,6-dimethylphenoxy]butanenitrile
PubChem CID54930345
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name4-[4-(2-aminobutyl)-2,6-dimethylphenoxy]butanenitrile
SMILESCCC(N)Cc1cc(C)c(OCCCC#N)c(C)c1
InChIInChI=1S/C16H24N2O/c1-4-15(18)11-14-9-12(2)16(13(3)10-14)19-8-6-5-7-17/h9-10,15H,4-6,8,11,18H2,1-3H3
InChIKeyFLLYCKGUYCJSOW-UHFFFAOYSA-N
XLogP3.27
TPSA59.04 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 ≤ 53.27
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-[4-(2-aminobutyl)-2,6-dimethylphenoxy]acetonitrile
CID 54930389
1-(3,5-dimethyl-4-propoxyphenyl)butan-2-amine;hydrochloride
CID 170890397
1-[4-(2-fluoroethoxy)-3,5-dimethylphenyl]butan-2-amine
CID 80695276
4-[4-(2-aminobutyl)-2-chloro-6-methoxyphenoxy]butanenitrile
CID 60907678
3-[4-(2-aminobutyl)-2,6-dimethylphenoxy]propanamide
CID 60907081
1-[3,5-dimethyl-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine
CID 60915943
1-(4-but-2-ynoxy-3,5-dimethylphenyl)butan-2-amine
CID 62311991
4-[2-(2-aminobutyl)-4,6-dichlorophenoxy]butanenitrile
CID 54929145
1-(4-butoxy-3,5-dimethylphenyl)propan-2-amine
CID 54930520
4-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 63061854
2-[4-(2-aminobutyl)-2,6-dimethylphenoxy]-N-methylacetamide
CID 54930344
1-(4-hexoxy-3,5-dimethylphenyl)propan-2-amine
CID 63420985

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminobutyl)-2,6-dimethylphenoxy]butanenitrile?
The IUPAC name of 4-[4-(2-aminobutyl)-2,6-dimethylphenoxy]butanenitrile (CID 54930345) is 4-[4-(2-aminobutyl)-2,6-dimethylphenoxy]butanenitrile.
What is the SMILES notation for 4-[4-(2-aminobutyl)-2,6-dimethylphenoxy]butanenitrile?
The canonical SMILES for 4-[4-(2-aminobutyl)-2,6-dimethylphenoxy]butanenitrile is CCC(N)Cc1cc(C)c(OCCCC#N)c(C)c1.
What is the InChIKey of 4-[4-(2-aminobutyl)-2,6-dimethylphenoxy]butanenitrile?
The InChIKey is FLLYCKGUYCJSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-4-15(18)11-14-9-12(2)16(13(3)10-14)19-8-6-5-7-17/h9-10,15H,4-6,8,11,18H2,1-3H3.
What are the key properties of 4-[4-(2-aminobutyl)-2,6-dimethylphenoxy]butanenitrile?
4-[4-(2-aminobutyl)-2,6-dimethylphenoxy]butanenitrile has a molecular weight of 260.38 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminobutyl)-2,6-dimethylphenoxy]butanenitrile is sourced from PubChem (CID 54930345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).