2-[4-(3-methoxy-3-methylbutyl)phenyl]acetonitrile

C14H19NO — CID 115110938

IUPAC2-[4-(3-methoxy-3-methylbutyl)phenyl]acetonitrile
SMILESCOC(C)(C)CCc1ccc(CC#N)cc1
InChIInChI=1S/C14H19NO/c1-14(2,16-3)10-8-12-4-6-13(7-5-12)9-11-15/h4-7H,8-10H2,1-3H3
InChIKeyDOQQSTSMOHBTBC-UHFFFAOYSA-N
MW217.31 g/mol
LogP3.11
Rot. Bonds5

About 2-[4-(3-methoxy-3-methylbutyl)phenyl]acetonitrile

2-[4-(3-methoxy-3-methylbutyl)phenyl]acetonitrile (PubChem CID 115110938) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 2-[4-(3-methoxy-3-methylbutyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-methoxy-3-methylbutyl)phenyl]acetonitrile
PubChem CID115110938
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name2-[4-(3-methoxy-3-methylbutyl)phenyl]acetonitrile
SMILESCOC(C)(C)CCc1ccc(CC#N)cc1
InChIInChI=1S/C14H19NO/c1-14(2,16-3)10-8-12-4-6-13(7-5-12)9-11-15/h4-7H,8-10H2,1-3H3
InChIKeyDOQQSTSMOHBTBC-UHFFFAOYSA-N
XLogP3.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(3-methoxy-3-methylbutyl)phenyl]-2-methylpropan-2-amine
CID 117111980
4-[4-(3-methoxy-3-methylbutyl)phenyl]butan-1-amine
CID 117115635
(E)-3-[4-(3-methoxy-3-methylbutyl)phenyl]prop-2-en-1-amine
CID 115111046
1-[[4-(3-methoxy-3-methylbutyl)phenyl]methyl]cyclopropan-1-amine
CID 117116075
3-[4-(cyanomethyl)phenyl]propanenitrile
CID 55267944
2-[4-(cyanomethylamino)phenyl]acetonitrile
CID 60720877
2-[4-(2-hydroxyethyl)phenyl]acetonitrile
CID 22337092
2-hydroxy-2-[4-(3-methoxy-3-methylbutyl)phenyl]acetic acid
CID 117108518
4-methoxy-4-methylpentanenitrile
CID 89129728
4-[4-(cyanomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253649
1,4-bis(methoxymethyl)benzene;2,5-dimethoxy-2,5-dimethylhexane
CID 159228016
ethane;2-(4-ethylphenyl)acetonitrile
CID 143828452

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxy-3-methylbutyl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(3-methoxy-3-methylbutyl)phenyl]acetonitrile (CID 115110938) is 2-[4-(3-methoxy-3-methylbutyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(3-methoxy-3-methylbutyl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(3-methoxy-3-methylbutyl)phenyl]acetonitrile is COC(C)(C)CCc1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-(3-methoxy-3-methylbutyl)phenyl]acetonitrile?
The InChIKey is DOQQSTSMOHBTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-14(2,16-3)10-8-12-4-6-13(7-5-12)9-11-15/h4-7H,8-10H2,1-3H3.
What are the key properties of 2-[4-(3-methoxy-3-methylbutyl)phenyl]acetonitrile?
2-[4-(3-methoxy-3-methylbutyl)phenyl]acetonitrile has a molecular weight of 217.31 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxy-3-methylbutyl)phenyl]acetonitrile is sourced from PubChem (CID 115110938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).