4-[4-(2-chloro-6-methylphenyl)phenoxy]butanenitrile

C17H16ClNO — CID 134470448

IUPAC4-[4-(2-chloro-6-methylphenyl)phenoxy]butanenitrile
SMILESCc1cccc(Cl)c1-c1ccc(OCCCC#N)cc1
InChIInChI=1S/C17H16ClNO/c1-13-5-4-6-16(18)17(13)14-7-9-15(10-8-14)20-12-3-2-11-19/h4-10H,2-3,12H2,1H3
InChIKeyMGURCIWWLWLVMW-UHFFFAOYSA-N
MW285.77 g/mol
LogP5.00
Rot. Bonds5

About 4-[4-(2-chloro-6-methylphenyl)phenoxy]butanenitrile

4-[4-(2-chloro-6-methylphenyl)phenoxy]butanenitrile (PubChem CID 134470448) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is 4-[4-(2-chloro-6-methylphenyl)phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[4-(2-chloro-6-methylphenyl)phenoxy]butanenitrile
PubChem CID134470448
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC Name4-[4-(2-chloro-6-methylphenyl)phenoxy]butanenitrile
SMILESCc1cccc(Cl)c1-c1ccc(OCCCC#N)cc1
InChIInChI=1S/C17H16ClNO/c1-13-5-4-6-16(18)17(13)14-7-9-15(10-8-14)20-12-3-2-11-19/h4-10H,2-3,12H2,1H3
InChIKeyMGURCIWWLWLVMW-UHFFFAOYSA-N
XLogP5.00
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[4-(2-chloro-6-methylphenyl)phenoxy]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile
CID 102269958
7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile
CID 102361526
4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]butanenitrile
CID 90391762
4-[4-[(1S)-1-aminopropyl]phenoxy]butanenitrile
CID 63367725
4-[4-[2-(4-aminophenyl)propan-2-yl]phenoxy]butanenitrile
CID 142836573
4-[2-[(tert-butylamino)methyl]-3-chlorophenoxy]butanenitrile
CID 114319867
2-(4-butoxyphenyl)-1,3-difluorobenzene
CID 59931484
5-[2-(aminomethyl)-3-chlorophenoxy]pentanenitrile
CID 114318568
4-[4-[1-(methylamino)ethyl]phenoxy]butanenitrile
CID 60880983
1-pent-4-ynoxy-4-(4-pent-4-ynoxyphenyl)benzene
CID 71601135
4-[3-[(2-chlorophenyl)methylamino]phenoxy]butanenitrile
CID 60943994
4-[3-[(2-methylphenyl)methylamino]phenoxy]butanenitrile
CID 60943112

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chloro-6-methylphenyl)phenoxy]butanenitrile?
The IUPAC name of 4-[4-(2-chloro-6-methylphenyl)phenoxy]butanenitrile (CID 134470448) is 4-[4-(2-chloro-6-methylphenyl)phenoxy]butanenitrile.
What is the SMILES notation for 4-[4-(2-chloro-6-methylphenyl)phenoxy]butanenitrile?
The canonical SMILES for 4-[4-(2-chloro-6-methylphenyl)phenoxy]butanenitrile is Cc1cccc(Cl)c1-c1ccc(OCCCC#N)cc1.
What is the InChIKey of 4-[4-(2-chloro-6-methylphenyl)phenoxy]butanenitrile?
The InChIKey is MGURCIWWLWLVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO/c1-13-5-4-6-16(18)17(13)14-7-9-15(10-8-14)20-12-3-2-11-19/h4-10H,2-3,12H2,1H3.
What are the key properties of 4-[4-(2-chloro-6-methylphenyl)phenoxy]butanenitrile?
4-[4-(2-chloro-6-methylphenyl)phenoxy]butanenitrile has a molecular weight of 285.77 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chloro-6-methylphenyl)phenoxy]butanenitrile is sourced from PubChem (CID 134470448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).