5-[2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile

C16H24N2O — CID 63057328

IUPAC5-[2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
SMILESCC(C)CNCc1ccccc1OCCCCC#N
InChIInChI=1S/C16H24N2O/c1-14(2)12-18-13-15-8-4-5-9-16(15)19-11-7-3-6-10-17/h4-5,8-9,14,18H,3,6-7,11-13H2,1-2H3
InChIKeyJFYMCCGCBMQXCW-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.50
Rot. Bonds9

About 5-[2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile

5-[2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile (PubChem CID 63057328) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 5-[2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile.

Molecular Properties

Compound Name5-[2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
PubChem CID63057328
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name5-[2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
SMILESCC(C)CNCc1ccccc1OCCCCC#N
InChIInChI=1S/C16H24N2O/c1-14(2)12-18-13-15-8-4-5-9-16(15)19-11-7-3-6-10-17/h4-5,8-9,14,18H,3,6-7,11-13H2,1-2H3
InChIKeyJFYMCCGCBMQXCW-UHFFFAOYSA-N
XLogP3.50
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.50
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

N-[[2-(2-methoxyethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 61222098
5-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 115954801
5-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 114320034
2-methyl-N-[[2-(2-methylsulfonylethoxy)phenyl]methyl]propan-1-amine
CID 63063942
N-[[2-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 103409052
N,N-dimethyl-4-[2-[(2-methylpropylamino)methyl]phenoxy]butanamide
CID 63057663
1-[(2-heptoxyphenyl)methylamino]propan-2-ol
CID 54849266
2-methyl-N-[[2-[2-(2-methylbutan-2-yloxy)ethoxy]phenyl]methyl]propan-1-amine
CID 62456625
2-methyl-N-[[2-[2-[methyl(propyl)amino]ethoxy]phenyl]methyl]propan-1-amine
CID 62418298
N-[[2-(ethoxymethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 65369676
2-[2-[(2-methylpropylamino)methyl]phenoxy]acetamide
CID 63062212
2-methyl-N-[[2-(1,3-thiazol-4-ylmethoxy)phenyl]methyl]propan-1-amine
CID 63058001

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile?
The IUPAC name of 5-[2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile (CID 63057328) is 5-[2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile.
What is the SMILES notation for 5-[2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile?
The canonical SMILES for 5-[2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile is CC(C)CNCc1ccccc1OCCCCC#N.
What is the InChIKey of 5-[2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile?
The InChIKey is JFYMCCGCBMQXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-14(2)12-18-13-15-8-4-5-9-16(15)19-11-7-3-6-10-17/h4-5,8-9,14,18H,3,6-7,11-13H2,1-2H3.
What are the key properties of 5-[2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile?
5-[2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile has a molecular weight of 260.38 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile is sourced from PubChem (CID 63057328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).