1-(3-tert-butyl-4-methoxyphenyl)-2-methylcyclopropane-1-carbonitrile

C16H21NO — CID 116842130

IUPAC1-(3-tert-butyl-4-methoxyphenyl)-2-methylcyclopropane-1-carbonitrile
SMILESCOc1ccc(C2(C#N)CC2C)cc1C(C)(C)C
InChIInChI=1S/C16H21NO/c1-11-9-16(11,10-17)12-6-7-14(18-5)13(8-12)15(2,3)4/h6-8,11H,9H2,1-5H3
InChIKeyZYIAVVWJFJBDFF-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.79
Rot. Bonds2

About 1-(3-tert-butyl-4-methoxyphenyl)-2-methylcyclopropane-1-carbonitrile

1-(3-tert-butyl-4-methoxyphenyl)-2-methylcyclopropane-1-carbonitrile (PubChem CID 116842130) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-methoxyphenyl)-2-methylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-tert-butyl-4-methoxyphenyl)-2-methylcyclopropane-1-carbonitrile
PubChem CID116842130
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name1-(3-tert-butyl-4-methoxyphenyl)-2-methylcyclopropane-1-carbonitrile
SMILESCOc1ccc(C2(C#N)CC2C)cc1C(C)(C)C
InChIInChI=1S/C16H21NO/c1-11-9-16(11,10-17)12-6-7-14(18-5)13(8-12)15(2,3)4/h6-8,11H,9H2,1-5H3
InChIKeyZYIAVVWJFJBDFF-UHFFFAOYSA-N
XLogP3.79
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-tert-butyl-4-methoxyphenyl)-3-methyloxetane
CID 116876033
2-(3-tert-butyl-4-methoxyphenyl)-2-methyloxirane
CID 82048860
1-[(3-tert-butyl-4-methoxyanilino)methyl]cyclopropane-1-carbonitrile
CID 115241931
[1-(3-tert-butyl-4-methoxyphenyl)cyclopropyl]methanamine
CID 82290284
3-(3-tert-butyl-4-methoxyphenyl)oxetane-3-carbaldehyde
CID 116872325
trans-(1S,2R)-1-(4-chloro-3-phosphanylphenyl)-2-methylcyclopropane-1-carbonitrile
CID 143618098
2-(3-tert-butyl-4-methoxyphenyl)cyclopropane-1-carbonitrile
CID 116836919
[2-(3-tert-butyl-4-methoxyphenyl)-1,3-dioxolan-2-yl]methanamine
CID 82122627
3-(3-tert-butyl-4-methoxyphenyl)propanenitrile
CID 82471944
2-[(3-tert-butyl-4-methoxyphenyl)methylidene]propanedinitrile
CID 4191127
3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile
CID 116919316
3-amino-3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethylpropanenitrile
CID 116940362

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-methoxyphenyl)-2-methylcyclopropane-1-carbonitrile?
The IUPAC name of 1-(3-tert-butyl-4-methoxyphenyl)-2-methylcyclopropane-1-carbonitrile (CID 116842130) is 1-(3-tert-butyl-4-methoxyphenyl)-2-methylcyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(3-tert-butyl-4-methoxyphenyl)-2-methylcyclopropane-1-carbonitrile?
The canonical SMILES for 1-(3-tert-butyl-4-methoxyphenyl)-2-methylcyclopropane-1-carbonitrile is COc1ccc(C2(C#N)CC2C)cc1C(C)(C)C.
What is the InChIKey of 1-(3-tert-butyl-4-methoxyphenyl)-2-methylcyclopropane-1-carbonitrile?
The InChIKey is ZYIAVVWJFJBDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-11-9-16(11,10-17)12-6-7-14(18-5)13(8-12)15(2,3)4/h6-8,11H,9H2,1-5H3.
What are the key properties of 1-(3-tert-butyl-4-methoxyphenyl)-2-methylcyclopropane-1-carbonitrile?
1-(3-tert-butyl-4-methoxyphenyl)-2-methylcyclopropane-1-carbonitrile has a molecular weight of 243.35 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-4-methoxyphenyl)-2-methylcyclopropane-1-carbonitrile is sourced from PubChem (CID 116842130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).