3-chloro-4-(3,3-dimethylbutoxymethyl)benzonitrile

C14H18ClNO — CID 102665948

IUPAC3-chloro-4-(3,3-dimethylbutoxymethyl)benzonitrile
SMILESCC(C)(C)CCOCc1ccc(C#N)cc1Cl
InChIInChI=1S/C14H18ClNO/c1-14(2,3)6-7-17-10-12-5-4-11(9-16)8-13(12)15/h4-5,8H,6-7,10H2,1-3H3
InChIKeyBGXTZDYWWUIANQ-UHFFFAOYSA-N
MW251.76 g/mol
LogP4.16
Rot. Bonds4

About 3-chloro-4-(3,3-dimethylbutoxymethyl)benzonitrile

3-chloro-4-(3,3-dimethylbutoxymethyl)benzonitrile (PubChem CID 102665948) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 3-chloro-4-(3,3-dimethylbutoxymethyl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(3,3-dimethylbutoxymethyl)benzonitrile
PubChem CID102665948
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name3-chloro-4-(3,3-dimethylbutoxymethyl)benzonitrile
SMILESCC(C)(C)CCOCc1ccc(C#N)cc1Cl
InChIInChI=1S/C14H18ClNO/c1-14(2,3)6-7-17-10-12-5-4-11(9-16)8-13(12)15/h4-5,8H,6-7,10H2,1-3H3
InChIKeyBGXTZDYWWUIANQ-UHFFFAOYSA-N
XLogP4.16
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(butoxymethyl)-3-chlorobenzonitrile
CID 102665874
3-chloro-4-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile
CID 103402453
4-(3,3-dimethylbutoxymethyl)benzonitrile
CID 66232713
4-[(2-bromophenyl)methoxymethyl]-3-chlorobenzonitrile
CID 102665969
3-chloro-4-[(4-chlorophenyl)methoxymethyl]benzonitrile
CID 102665943
4-[2-(2-aminophenyl)ethoxymethyl]-3-chlorobenzonitrile
CID 102902381
3-chloro-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile
CID 102668796
4-[(2-tert-butylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665767
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665839
3-chloro-4-[[2-(chloromethyl)-4-methylphenoxy]methyl]benzonitrile
CID 102668784
4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665972

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3,3-dimethylbutoxymethyl)benzonitrile?
The IUPAC name of 3-chloro-4-(3,3-dimethylbutoxymethyl)benzonitrile (CID 102665948) is 3-chloro-4-(3,3-dimethylbutoxymethyl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(3,3-dimethylbutoxymethyl)benzonitrile?
The canonical SMILES for 3-chloro-4-(3,3-dimethylbutoxymethyl)benzonitrile is CC(C)(C)CCOCc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-(3,3-dimethylbutoxymethyl)benzonitrile?
The InChIKey is BGXTZDYWWUIANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-14(2,3)6-7-17-10-12-5-4-11(9-16)8-13(12)15/h4-5,8H,6-7,10H2,1-3H3.
What are the key properties of 3-chloro-4-(3,3-dimethylbutoxymethyl)benzonitrile?
3-chloro-4-(3,3-dimethylbutoxymethyl)benzonitrile has a molecular weight of 251.76 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3,3-dimethylbutoxymethyl)benzonitrile is sourced from PubChem (CID 102665948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).