5-[4-chloro-2-(hydroxymethyl)phenoxy]-2,2-dimethylpentanenitrile

C14H18ClNO2 — CID 65255404

IUPAC5-[4-chloro-2-(hydroxymethyl)phenoxy]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCOc1ccc(Cl)cc1CO
InChIInChI=1S/C14H18ClNO2/c1-14(2,10-16)6-3-7-18-13-5-4-12(15)8-11(13)9-17/h4-5,8,17H,3,6-7,9H2,1-2H3
InChIKeyMBFMVACYMBOPNC-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.54
Rot. Bonds6

About 5-[4-chloro-2-(hydroxymethyl)phenoxy]-2,2-dimethylpentanenitrile

5-[4-chloro-2-(hydroxymethyl)phenoxy]-2,2-dimethylpentanenitrile (PubChem CID 65255404) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 5-[4-chloro-2-(hydroxymethyl)phenoxy]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[4-chloro-2-(hydroxymethyl)phenoxy]-2,2-dimethylpentanenitrile
PubChem CID65255404
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name5-[4-chloro-2-(hydroxymethyl)phenoxy]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCOc1ccc(Cl)cc1CO
InChIInChI=1S/C14H18ClNO2/c1-14(2,10-16)6-3-7-18-13-5-4-12(15)8-11(13)9-17/h4-5,8,17H,3,6-7,9H2,1-2H3
InChIKeyMBFMVACYMBOPNC-UHFFFAOYSA-N
XLogP3.54
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.54
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

5-[4-chloro-2-(ethylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65256565
5-[2-(hydroxymethyl)-4-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65255458
5-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpentanenitrile
CID 65255690
5-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255825
4-chloro-2-(4-cyano-4-methylpentoxy)benzonitrile
CID 80708576
5-chloro-2-(4-cyano-4-methylpentoxy)benzenesulfonamide
CID 82914643
[5-chloro-2-(4-methoxybutoxy)phenyl]methanol
CID 104647989
5-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-2,2-dimethylpentanenitrile
CID 65255769
[5-chloro-2-(3-ethoxypropoxy)phenyl]methanol
CID 65175257
6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710394
[5-chloro-2-(2-propan-2-yloxyethoxy)phenyl]methanol
CID 61485306
4-(4-cyano-4-methylpentoxy)-3-fluorobenzonitrile
CID 103793542

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-2-(hydroxymethyl)phenoxy]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[4-chloro-2-(hydroxymethyl)phenoxy]-2,2-dimethylpentanenitrile (CID 65255404) is 5-[4-chloro-2-(hydroxymethyl)phenoxy]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[4-chloro-2-(hydroxymethyl)phenoxy]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[4-chloro-2-(hydroxymethyl)phenoxy]-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCOc1ccc(Cl)cc1CO.
What is the InChIKey of 5-[4-chloro-2-(hydroxymethyl)phenoxy]-2,2-dimethylpentanenitrile?
The InChIKey is MBFMVACYMBOPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-14(2,10-16)6-3-7-18-13-5-4-12(15)8-11(13)9-17/h4-5,8,17H,3,6-7,9H2,1-2H3.
What are the key properties of 5-[4-chloro-2-(hydroxymethyl)phenoxy]-2,2-dimethylpentanenitrile?
5-[4-chloro-2-(hydroxymethyl)phenoxy]-2,2-dimethylpentanenitrile has a molecular weight of 267.76 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-2-(hydroxymethyl)phenoxy]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65255404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).