2-[4-(1-cyclopropylbutylamino)phenoxy]acetonitrile

C15H20N2O — CID 113354006

IUPAC2-[4-(1-cyclopropylbutylamino)phenoxy]acetonitrile
SMILESCCCC(Nc1ccc(OCC#N)cc1)C1CC1
InChIInChI=1S/C15H20N2O/c1-2-3-15(12-4-5-12)17-13-6-8-14(9-7-13)18-11-10-16/h6-9,12,15,17H,2-5,11H2,1H3
InChIKeyPOCZYDRNXTVWHU-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.58
Rot. Bonds7

About 2-[4-(1-cyclopropylbutylamino)phenoxy]acetonitrile

2-[4-(1-cyclopropylbutylamino)phenoxy]acetonitrile (PubChem CID 113354006) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-[4-(1-cyclopropylbutylamino)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-(1-cyclopropylbutylamino)phenoxy]acetonitrile
PubChem CID113354006
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name2-[4-(1-cyclopropylbutylamino)phenoxy]acetonitrile
SMILESCCCC(Nc1ccc(OCC#N)cc1)C1CC1
InChIInChI=1S/C15H20N2O/c1-2-3-15(12-4-5-12)17-13-6-8-14(9-7-13)18-11-10-16/h6-9,12,15,17H,2-5,11H2,1H3
InChIKeyPOCZYDRNXTVWHU-UHFFFAOYSA-N
XLogP3.58
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.58
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-(heptan-4-ylamino)phenoxy]acetonitrile
CID 28653352
2-[4-(octan-2-ylamino)phenoxy]acetonitrile
CID 43129974
2-[4-(nonan-2-ylamino)phenoxy]acetonitrile
CID 43129975
N-[4-(cyanomethoxy)phenyl]-2-methylpentanamide
CID 43242605
2-[4-(1-cyclopropylpropylamino)phenyl]acetonitrile
CID 64919481
2-[4-[(2-methylcyclohexyl)amino]phenoxy]acetonitrile
CID 43203268
2-[4-[1-(1-cyclopropylethylamino)ethyl]phenoxy]acetonitrile
CID 43776527
2-[4-[(3-methoxy-3-methylbutan-2-yl)amino]phenoxy]acetonitrile
CID 114228123
2-[4-[1-(4-methylphenyl)ethylamino]phenoxy]acetonitrile
CID 43203276
2-[4-(1-cyclopropylpropylamino)phenoxy]acetamide
CID 64918188
N-[4-(cyanomethoxy)phenyl]propane-1-sulfonamide
CID 43242609
2-[4-(1-thiophen-2-ylpropylamino)phenoxy]acetonitrile
CID 43203333

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-cyclopropylbutylamino)phenoxy]acetonitrile?
The IUPAC name of 2-[4-(1-cyclopropylbutylamino)phenoxy]acetonitrile (CID 113354006) is 2-[4-(1-cyclopropylbutylamino)phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-(1-cyclopropylbutylamino)phenoxy]acetonitrile?
The canonical SMILES for 2-[4-(1-cyclopropylbutylamino)phenoxy]acetonitrile is CCCC(Nc1ccc(OCC#N)cc1)C1CC1.
What is the InChIKey of 2-[4-(1-cyclopropylbutylamino)phenoxy]acetonitrile?
The InChIKey is POCZYDRNXTVWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-2-3-15(12-4-5-12)17-13-6-8-14(9-7-13)18-11-10-16/h6-9,12,15,17H,2-5,11H2,1H3.
What are the key properties of 2-[4-(1-cyclopropylbutylamino)phenoxy]acetonitrile?
2-[4-(1-cyclopropylbutylamino)phenoxy]acetonitrile has a molecular weight of 244.34 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-cyclopropylbutylamino)phenoxy]acetonitrile is sourced from PubChem (CID 113354006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).