5-[3-(chloromethyl)phenoxy]-2,2-dimethylpentanenitrile

C14H18ClNO — CID 65255992

IUPAC5-[3-(chloromethyl)phenoxy]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCOc1cccc(CCl)c1
InChIInChI=1S/C14H18ClNO/c1-14(2,11-16)7-4-8-17-13-6-3-5-12(9-13)10-15/h3,5-6,9H,4,7-8,10H2,1-2H3
InChIKeyYPPAVWZPKLBKKW-UHFFFAOYSA-N
MW251.76 g/mol
LogP4.13
Rot. Bonds6

About 5-[3-(chloromethyl)phenoxy]-2,2-dimethylpentanenitrile

5-[3-(chloromethyl)phenoxy]-2,2-dimethylpentanenitrile (PubChem CID 65255992) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 5-[3-(chloromethyl)phenoxy]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[3-(chloromethyl)phenoxy]-2,2-dimethylpentanenitrile
PubChem CID65255992
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name5-[3-(chloromethyl)phenoxy]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCOc1cccc(CCl)c1
InChIInChI=1S/C14H18ClNO/c1-14(2,11-16)7-4-8-17-13-6-3-5-12(9-13)10-15/h3,5-6,9H,4,7-8,10H2,1-2H3
InChIKeyYPPAVWZPKLBKKW-UHFFFAOYSA-N
XLogP4.13
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(aminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708751
5-(3-tert-butylphenoxy)-2,2-dimethylpentanenitrile
CID 65257601
2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile
CID 65255390
5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile
CID 65255391
6-(3-tert-butylphenoxy)-2,2-dimethylhexanenitrile
CID 106710429
5-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65256729
6-[3-[(cyclopropylamino)methyl]phenoxy]-2,2-dimethylhexanenitrile
CID 106708779
4-[4-(chloromethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253304
2,2-dimethyl-4-(3-methylphenoxy)butanenitrile
CID 65251929
5-[4-(chloromethyl)-2,6-difluorophenoxy]-2,2-dimethylpentanenitrile
CID 79888422
5-[4-(chloromethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpentanenitrile
CID 65255725
5-[[6-(chloromethyl)-3-pyridinyl]oxy]-2,2-dimethylpentanenitrile
CID 79800555

Frequently Asked Questions

What is the IUPAC name of 5-[3-(chloromethyl)phenoxy]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[3-(chloromethyl)phenoxy]-2,2-dimethylpentanenitrile (CID 65255992) is 5-[3-(chloromethyl)phenoxy]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[3-(chloromethyl)phenoxy]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[3-(chloromethyl)phenoxy]-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCOc1cccc(CCl)c1.
What is the InChIKey of 5-[3-(chloromethyl)phenoxy]-2,2-dimethylpentanenitrile?
The InChIKey is YPPAVWZPKLBKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-14(2,11-16)7-4-8-17-13-6-3-5-12(9-13)10-15/h3,5-6,9H,4,7-8,10H2,1-2H3.
What are the key properties of 5-[3-(chloromethyl)phenoxy]-2,2-dimethylpentanenitrile?
5-[3-(chloromethyl)phenoxy]-2,2-dimethylpentanenitrile has a molecular weight of 251.76 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(chloromethyl)phenoxy]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65255992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).