4-[3-[(3,3-dimethylcyclopentyl)amino]phenoxy]butanenitrile

C17H24N2O — CID 80705014

IUPAC4-[3-[(3,3-dimethylcyclopentyl)amino]phenoxy]butanenitrile
SMILESCC1(C)CCC(Nc2cccc(OCCCC#N)c2)C1
InChIInChI=1S/C17H24N2O/c1-17(2)9-8-15(13-17)19-14-6-5-7-16(12-14)20-11-4-3-10-18/h5-7,12,15,19H,3-4,8-9,11,13H2,1-2H3
InChIKeyZJOWZNVNLXUTSH-UHFFFAOYSA-N
MW272.39 g/mol
LogP4.36
Rot. Bonds6

About 4-[3-[(3,3-dimethylcyclopentyl)amino]phenoxy]butanenitrile

4-[3-[(3,3-dimethylcyclopentyl)amino]phenoxy]butanenitrile (PubChem CID 80705014) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-[3-[(3,3-dimethylcyclopentyl)amino]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-[(3,3-dimethylcyclopentyl)amino]phenoxy]butanenitrile
PubChem CID80705014
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name4-[3-[(3,3-dimethylcyclopentyl)amino]phenoxy]butanenitrile
SMILESCC1(C)CCC(Nc2cccc(OCCCC#N)c2)C1
InChIInChI=1S/C17H24N2O/c1-17(2)9-8-15(13-17)19-14-6-5-7-16(12-14)20-11-4-3-10-18/h5-7,12,15,19H,3-4,8-9,11,13H2,1-2H3
InChIKeyZJOWZNVNLXUTSH-UHFFFAOYSA-N
XLogP4.36
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.36
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-[(1-cyclopropylpyrrolidin-3-yl)amino]phenoxy]butanenitrile
CID 62980984
4-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenoxy]butanenitrile
CID 82823571
3-ethoxy-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 115998847
N-(3,3-dimethylcyclopentyl)-4-(2-methoxyethoxy)aniline
CID 80705000
4-[3-(5-methylhexan-2-ylamino)phenoxy]butanenitrile
CID 60943106
N-cyclopropyl-3-(2-methoxyethoxy)aniline
CID 103439187
4-[3-[2-(tert-butylamino)ethylamino]phenoxy]butanenitrile
CID 107445357
2-[3-[(2,2-dimethylcyclopentyl)amino]phenoxy]acetonitrile
CID 79860485
N-(3,3-dimethylcyclopentyl)-3-propoxybenzamide
CID 114550316
3-[(3,3-dimethylcyclopentyl)amino]benzamide
CID 80693382
2-[3-[(4-ethylcyclohexyl)amino]phenoxy]acetonitrile
CID 43721135
4-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)phenoxy]butanenitrile
CID 62065096

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3,3-dimethylcyclopentyl)amino]phenoxy]butanenitrile?
The IUPAC name of 4-[3-[(3,3-dimethylcyclopentyl)amino]phenoxy]butanenitrile (CID 80705014) is 4-[3-[(3,3-dimethylcyclopentyl)amino]phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-[(3,3-dimethylcyclopentyl)amino]phenoxy]butanenitrile?
The canonical SMILES for 4-[3-[(3,3-dimethylcyclopentyl)amino]phenoxy]butanenitrile is CC1(C)CCC(Nc2cccc(OCCCC#N)c2)C1.
What is the InChIKey of 4-[3-[(3,3-dimethylcyclopentyl)amino]phenoxy]butanenitrile?
The InChIKey is ZJOWZNVNLXUTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-17(2)9-8-15(13-17)19-14-6-5-7-16(12-14)20-11-4-3-10-18/h5-7,12,15,19H,3-4,8-9,11,13H2,1-2H3.
What are the key properties of 4-[3-[(3,3-dimethylcyclopentyl)amino]phenoxy]butanenitrile?
4-[3-[(3,3-dimethylcyclopentyl)amino]phenoxy]butanenitrile has a molecular weight of 272.39 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3,3-dimethylcyclopentyl)amino]phenoxy]butanenitrile is sourced from PubChem (CID 80705014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).