2-[4-[(3-phenylcyclobutyl)amino]phenoxy]acetonitrile

C18H18N2O — CID 43632217

IUPAC2-[4-[(3-phenylcyclobutyl)amino]phenoxy]acetonitrile
SMILESN#CCOc1ccc(NC2CC(c3ccccc3)C2)cc1
InChIInChI=1S/C18H18N2O/c19-10-11-21-18-8-6-16(7-9-18)20-17-12-15(13-17)14-4-2-1-3-5-14/h1-9,15,17,20H,11-13H2
InChIKeyXBHOYTYPHCYWFA-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.95
Rot. Bonds5

About 2-[4-[(3-phenylcyclobutyl)amino]phenoxy]acetonitrile

2-[4-[(3-phenylcyclobutyl)amino]phenoxy]acetonitrile (PubChem CID 43632217) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-[4-[(3-phenylcyclobutyl)amino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(3-phenylcyclobutyl)amino]phenoxy]acetonitrile
PubChem CID43632217
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name2-[4-[(3-phenylcyclobutyl)amino]phenoxy]acetonitrile
SMILESN#CCOc1ccc(NC2CC(c3ccccc3)C2)cc1
InChIInChI=1S/C18H18N2O/c19-10-11-21-18-8-6-16(7-9-18)20-17-12-15(13-17)14-4-2-1-3-5-14/h1-9,15,17,20H,11-13H2
InChIKeyXBHOYTYPHCYWFA-UHFFFAOYSA-N
XLogP3.95
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.95
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

benzyl N-[3-[4-(cyanomethoxy)anilino]cyclobutyl]carbamate
CID 103392875
2-[4-(oxan-4-ylamino)phenoxy]acetonitrile
CID 43608499
4-ethyl-N-(3-phenylcyclobutyl)aniline
CID 43632170
2-[4-(3,4-dihydro-2H-chromen-4-ylamino)phenoxy]acetonitrile
CID 43203323
2-(4-phenoxyphenoxy)acetonitrile
CID 22688450
3-[(3-phenylcyclobutyl)amino]propanenitrile
CID 43632270
N-(3-phenylcyclobutyl)-3-propoxyaniline
CID 43693771
2-[4-[(2-methylcyclohexyl)amino]phenoxy]acetonitrile
CID 43203268
2-[4-[[3-(4-methylphenyl)cyclobutyl]amino]phenyl]acetonitrile
CID 43722321
4-methyl-3-[(3-phenylcyclobutyl)amino]benzonitrile
CID 62105024
[3-[(3-phenylcyclobutyl)amino]phenyl]methanol
CID 43715189
2-[3-[(3-methylcyclohexyl)amino]phenoxy]acetonitrile
CID 43721143

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-phenylcyclobutyl)amino]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(3-phenylcyclobutyl)amino]phenoxy]acetonitrile (CID 43632217) is 2-[4-[(3-phenylcyclobutyl)amino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(3-phenylcyclobutyl)amino]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(3-phenylcyclobutyl)amino]phenoxy]acetonitrile is N#CCOc1ccc(NC2CC(c3ccccc3)C2)cc1.
What is the InChIKey of 2-[4-[(3-phenylcyclobutyl)amino]phenoxy]acetonitrile?
The InChIKey is XBHOYTYPHCYWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c19-10-11-21-18-8-6-16(7-9-18)20-17-12-15(13-17)14-4-2-1-3-5-14/h1-9,15,17,20H,11-13H2.
What are the key properties of 2-[4-[(3-phenylcyclobutyl)amino]phenoxy]acetonitrile?
2-[4-[(3-phenylcyclobutyl)amino]phenoxy]acetonitrile has a molecular weight of 278.36 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-phenylcyclobutyl)amino]phenoxy]acetonitrile is sourced from PubChem (CID 43632217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).