4-[4-(propylaminomethyl)phenoxy]butanenitrile

C14H20N2O — CID 60878188

IUPAC4-[4-(propylaminomethyl)phenoxy]butanenitrile
SMILESCCCNCc1ccc(OCCCC#N)cc1
InChIInChI=1S/C14H20N2O/c1-2-10-16-12-13-5-7-14(8-6-13)17-11-4-3-9-15/h5-8,16H,2-4,10-12H2,1H3
InChIKeyPIJPGWNUIGBDAI-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.87
Rot. Bonds8

About 4-[4-(propylaminomethyl)phenoxy]butanenitrile

4-[4-(propylaminomethyl)phenoxy]butanenitrile (PubChem CID 60878188) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 4-[4-(propylaminomethyl)phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[4-(propylaminomethyl)phenoxy]butanenitrile
PubChem CID60878188
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name4-[4-(propylaminomethyl)phenoxy]butanenitrile
SMILESCCCNCc1ccc(OCCCC#N)cc1
InChIInChI=1S/C14H20N2O/c1-2-10-16-12-13-5-7-14(8-6-13)17-11-4-3-9-15/h5-8,16H,2-4,10-12H2,1H3
InChIKeyPIJPGWNUIGBDAI-UHFFFAOYSA-N
XLogP2.87
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.87
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

2,2-dimethyl-5-[4-(propylaminomethyl)phenoxy]pentanenitrile
CID 65256293
2,2-dimethyl-4-[4-(propylaminomethyl)phenoxy]butanenitrile
CID 65250110
2-[4-(propylaminomethyl)phenoxy]ethanol
CID 17213252
N-[[4-(2-butan-2-yloxyethoxy)phenyl]methyl]propan-1-amine
CID 62452923
3-[[4-(cyanomethoxy)phenyl]methylamino]propanenitrile
CID 43221535
N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
N-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 64553735
N'-[(4-pentoxyphenyl)methyl]ethane-1,2-diamine
CID 60887585
3-[4-(propylaminomethyl)phenoxy]propanamide
CID 43276993
5-[2,6-dibromo-4-(propylaminomethyl)phenoxy]pentanenitrile
CID 107742543
N-[[4-(2,2-diethoxyethoxy)phenyl]methyl]propan-1-amine
CID 54572902
4-[4-[(2-phenylhydrazinyl)methyl]phenoxy]butanenitrile
CID 169386261

Frequently Asked Questions

What is the IUPAC name of 4-[4-(propylaminomethyl)phenoxy]butanenitrile?
The IUPAC name of 4-[4-(propylaminomethyl)phenoxy]butanenitrile (CID 60878188) is 4-[4-(propylaminomethyl)phenoxy]butanenitrile.
What is the SMILES notation for 4-[4-(propylaminomethyl)phenoxy]butanenitrile?
The canonical SMILES for 4-[4-(propylaminomethyl)phenoxy]butanenitrile is CCCNCc1ccc(OCCCC#N)cc1.
What is the InChIKey of 4-[4-(propylaminomethyl)phenoxy]butanenitrile?
The InChIKey is PIJPGWNUIGBDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-2-10-16-12-13-5-7-14(8-6-13)17-11-4-3-9-15/h5-8,16H,2-4,10-12H2,1H3.
What are the key properties of 4-[4-(propylaminomethyl)phenoxy]butanenitrile?
4-[4-(propylaminomethyl)phenoxy]butanenitrile has a molecular weight of 232.33 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(propylaminomethyl)phenoxy]butanenitrile is sourced from PubChem (CID 60878188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).