2-[4-(heptan-4-ylamino)phenoxy]acetonitrile

C15H22N2O — CID 28653352

IUPAC2-[4-(heptan-4-ylamino)phenoxy]acetonitrile
SMILESCCCC(CCC)Nc1ccc(OCC#N)cc1
InChIInChI=1S/C15H22N2O/c1-3-5-13(6-4-2)17-14-7-9-15(10-8-14)18-12-11-16/h7-10,13,17H,3-6,12H2,1-2H3
InChIKeyOOXCGCLSIITZHB-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.97
Rot. Bonds8

About 2-[4-(heptan-4-ylamino)phenoxy]acetonitrile

2-[4-(heptan-4-ylamino)phenoxy]acetonitrile (PubChem CID 28653352) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-[4-(heptan-4-ylamino)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-(heptan-4-ylamino)phenoxy]acetonitrile
PubChem CID28653352
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2-[4-(heptan-4-ylamino)phenoxy]acetonitrile
SMILESCCCC(CCC)Nc1ccc(OCC#N)cc1
InChIInChI=1S/C15H22N2O/c1-3-5-13(6-4-2)17-14-7-9-15(10-8-14)18-12-11-16/h7-10,13,17H,3-6,12H2,1-2H3
InChIKeyOOXCGCLSIITZHB-UHFFFAOYSA-N
XLogP3.97
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1-cyclopropylbutylamino)phenoxy]acetonitrile
CID 113354006
2-[4-(nonan-2-ylamino)phenoxy]acetonitrile
CID 43129975
2-[4-(octan-2-ylamino)phenoxy]acetonitrile
CID 43129974
N-[4-(cyanomethoxy)phenyl]-2-methylpentanamide
CID 43242605
4-ethoxy-N-hexan-3-ylaniline
CID 21311782
2-[4-[(3-methoxy-3-methylbutan-2-yl)amino]phenoxy]acetonitrile
CID 114228123
2-[4-[1-(4-methylphenyl)ethylamino]phenoxy]acetonitrile
CID 43203276
N-[4-(cyanomethoxy)phenyl]propane-1-sulfonamide
CID 43242609
2-[4-(1-thiophen-2-ylpropylamino)phenoxy]acetonitrile
CID 43203333
2-[4-[1-(3,5-dihydroxyphenyl)ethylamino]phenoxy]acetonitrile
CID 107705213
2-[4-(2,2-dimethylpropylamino)phenoxy]acetonitrile
CID 61324519
2-[4-[1-(3-methylpyrazin-2-yl)ethylamino]phenoxy]acetonitrile
CID 102613239

Frequently Asked Questions

What is the IUPAC name of 2-[4-(heptan-4-ylamino)phenoxy]acetonitrile?
The IUPAC name of 2-[4-(heptan-4-ylamino)phenoxy]acetonitrile (CID 28653352) is 2-[4-(heptan-4-ylamino)phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-(heptan-4-ylamino)phenoxy]acetonitrile?
The canonical SMILES for 2-[4-(heptan-4-ylamino)phenoxy]acetonitrile is CCCC(CCC)Nc1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-(heptan-4-ylamino)phenoxy]acetonitrile?
The InChIKey is OOXCGCLSIITZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-3-5-13(6-4-2)17-14-7-9-15(10-8-14)18-12-11-16/h7-10,13,17H,3-6,12H2,1-2H3.
What are the key properties of 2-[4-(heptan-4-ylamino)phenoxy]acetonitrile?
2-[4-(heptan-4-ylamino)phenoxy]acetonitrile has a molecular weight of 246.35 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(heptan-4-ylamino)phenoxy]acetonitrile is sourced from PubChem (CID 28653352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).