4-[4-[2-(4-aminophenyl)propan-2-yl]phenoxy]butanenitrile

C19H22N2O — CID 142836573

IUPAC4-[4-[2-(4-aminophenyl)propan-2-yl]phenoxy]butanenitrile
SMILESCC(C)(c1ccc(N)cc1)c1ccc(OCCCC#N)cc1
InChIInChI=1S/C19H22N2O/c1-19(2,15-5-9-17(21)10-6-15)16-7-11-18(12-8-16)22-14-4-3-13-20/h5-12H,3-4,14,21H2,1-2H3
InChIKeyPCEKVZCHAPRJCX-UHFFFAOYSA-N
MW294.40 g/mol
LogP4.28
Rot. Bonds6

About 4-[4-[2-(4-aminophenyl)propan-2-yl]phenoxy]butanenitrile

4-[4-[2-(4-aminophenyl)propan-2-yl]phenoxy]butanenitrile (PubChem CID 142836573) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is 4-[4-[2-(4-aminophenyl)propan-2-yl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[4-[2-(4-aminophenyl)propan-2-yl]phenoxy]butanenitrile
PubChem CID142836573
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name4-[4-[2-(4-aminophenyl)propan-2-yl]phenoxy]butanenitrile
SMILESCC(C)(c1ccc(N)cc1)c1ccc(OCCCC#N)cc1
InChIInChI=1S/C19H22N2O/c1-19(2,15-5-9-17(21)10-6-15)16-7-11-18(12-8-16)22-14-4-3-13-20/h5-12H,3-4,14,21H2,1-2H3
InChIKeyPCEKVZCHAPRJCX-UHFFFAOYSA-N
XLogP4.28
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[4-(2-methylbutan-2-yl)phenoxy]pentanenitrile
CID 60673565
6-(4-aminophenoxy)-2,2-dimethylhexanenitrile
CID 106708279
4-[4-(4-aminophenoxy)phenyl]-4-hydroxypentanenitrile
CID 21396596
4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 69301255
7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile
CID 102361526
4-[4-[(1S)-1-aminopropyl]phenoxy]butanenitrile
CID 63367725
4-[19-(4-aminophenoxy)nonadecoxy]aniline
CID 139902778
3-[4-[3-[4-(2-cyanoethoxy)phenyl]pentan-3-yl]phenoxy]propanenitrile
CID 139613290
2-[4-[2-[4-(2-sulfanylethoxy)phenyl]propan-2-yl]phenoxy]ethanethiol
CID 154369507
CID 58891754
CID 58891754
1-tert-butyl-4-pent-4-ynoxybenzene
CID 19983623
4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 19763520

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-aminophenyl)propan-2-yl]phenoxy]butanenitrile?
The IUPAC name of 4-[4-[2-(4-aminophenyl)propan-2-yl]phenoxy]butanenitrile (CID 142836573) is 4-[4-[2-(4-aminophenyl)propan-2-yl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[4-[2-(4-aminophenyl)propan-2-yl]phenoxy]butanenitrile?
The canonical SMILES for 4-[4-[2-(4-aminophenyl)propan-2-yl]phenoxy]butanenitrile is CC(C)(c1ccc(N)cc1)c1ccc(OCCCC#N)cc1.
What is the InChIKey of 4-[4-[2-(4-aminophenyl)propan-2-yl]phenoxy]butanenitrile?
The InChIKey is PCEKVZCHAPRJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O/c1-19(2,15-5-9-17(21)10-6-15)16-7-11-18(12-8-16)22-14-4-3-13-20/h5-12H,3-4,14,21H2,1-2H3.
What are the key properties of 4-[4-[2-(4-aminophenyl)propan-2-yl]phenoxy]butanenitrile?
4-[4-[2-(4-aminophenyl)propan-2-yl]phenoxy]butanenitrile has a molecular weight of 294.40 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-aminophenyl)propan-2-yl]phenoxy]butanenitrile is sourced from PubChem (CID 142836573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).