2-[3-(nonan-2-ylamino)phenoxy]acetonitrile

C17H26N2O — CID 43721190

IUPAC2-[3-(nonan-2-ylamino)phenoxy]acetonitrile
SMILESCCCCCCCC(C)Nc1cccc(OCC#N)c1
InChIInChI=1S/C17H26N2O/c1-3-4-5-6-7-9-15(2)19-16-10-8-11-17(14-16)20-13-12-18/h8,10-11,14-15,19H,3-7,9,13H2,1-2H3
InChIKeyFVAPUQUGVMNGNF-UHFFFAOYSA-N
MW274.41 g/mol
LogP4.75
Rot. Bonds10

About 2-[3-(nonan-2-ylamino)phenoxy]acetonitrile

2-[3-(nonan-2-ylamino)phenoxy]acetonitrile (PubChem CID 43721190) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-[3-(nonan-2-ylamino)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-(nonan-2-ylamino)phenoxy]acetonitrile
PubChem CID43721190
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name2-[3-(nonan-2-ylamino)phenoxy]acetonitrile
SMILESCCCCCCCC(C)Nc1cccc(OCC#N)c1
InChIInChI=1S/C17H26N2O/c1-3-4-5-6-7-9-15(2)19-16-10-8-11-17(14-16)20-13-12-18/h8,10-11,14-15,19H,3-7,9,13H2,1-2H3
InChIKeyFVAPUQUGVMNGNF-UHFFFAOYSA-N
XLogP4.75
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 54.75
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

4-[3-(heptan-2-ylamino)phenoxy]butanenitrile
CID 60942616
2-[4-(octan-2-ylamino)phenoxy]acetonitrile
CID 43129974
2-[4-(nonan-2-ylamino)phenoxy]acetonitrile
CID 43129975
3-(2-methylpropoxy)-N-nonan-2-ylaniline
CID 63449490
N-heptan-2-yl-3-propoxyaniline
CID 43693607
2-[3-(1-methylsulfonylpropan-2-ylamino)phenoxy]acetonitrile
CID 64628725
3-butan-2-yloxy-N-nonan-2-ylaniline
CID 63477987
3-(octan-2-ylamino)phenol
CID 43130083
4-[3-(5-methylhexan-2-ylamino)phenoxy]butanenitrile
CID 60943106
3-(heptan-2-ylamino)phenol
CID 43207062
3-ethoxy-N-[(2R)-pentan-2-yl]aniline
CID 93363089
3-octoxy-N-propan-2-ylaniline
CID 139718157

Frequently Asked Questions

What is the IUPAC name of 2-[3-(nonan-2-ylamino)phenoxy]acetonitrile?
The IUPAC name of 2-[3-(nonan-2-ylamino)phenoxy]acetonitrile (CID 43721190) is 2-[3-(nonan-2-ylamino)phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-(nonan-2-ylamino)phenoxy]acetonitrile?
The canonical SMILES for 2-[3-(nonan-2-ylamino)phenoxy]acetonitrile is CCCCCCCC(C)Nc1cccc(OCC#N)c1.
What is the InChIKey of 2-[3-(nonan-2-ylamino)phenoxy]acetonitrile?
The InChIKey is FVAPUQUGVMNGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-3-4-5-6-7-9-15(2)19-16-10-8-11-17(14-16)20-13-12-18/h8,10-11,14-15,19H,3-7,9,13H2,1-2H3.
What are the key properties of 2-[3-(nonan-2-ylamino)phenoxy]acetonitrile?
2-[3-(nonan-2-ylamino)phenoxy]acetonitrile has a molecular weight of 274.41 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(nonan-2-ylamino)phenoxy]acetonitrile is sourced from PubChem (CID 43721190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).