3-(3-methylbutoxy)-3-phenylpropanenitrile

C14H19NO — CID 115001730

IUPAC3-(3-methylbutoxy)-3-phenylpropanenitrile
SMILESCC(C)CCOC(CC#N)c1ccccc1
InChIInChI=1S/C14H19NO/c1-12(2)9-11-16-14(8-10-15)13-6-4-3-5-7-13/h3-7,12,14H,8-9,11H2,1-2H3
InChIKeyKBQFAGCVFVFRRF-UHFFFAOYSA-N
MW217.31 g/mol
LogP3.70
Rot. Bonds6

About 3-(3-methylbutoxy)-3-phenylpropanenitrile

3-(3-methylbutoxy)-3-phenylpropanenitrile (PubChem CID 115001730) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 3-(3-methylbutoxy)-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-(3-methylbutoxy)-3-phenylpropanenitrile
PubChem CID115001730
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name3-(3-methylbutoxy)-3-phenylpropanenitrile
SMILESCC(C)CCOC(CC#N)c1ccccc1
InChIInChI=1S/C14H19NO/c1-12(2)9-11-16-14(8-10-15)13-6-4-3-5-7-13/h3-7,12,14H,8-9,11H2,1-2H3
InChIKeyKBQFAGCVFVFRRF-UHFFFAOYSA-N
XLogP3.70
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-pentoxy-3-phenylpropanenitrile
CID 67356986
3-(3-methoxypropoxy)-3-phenylpropanenitrile
CID 115001313
3-heptoxy-3-phenylpropanenitrile
CID 115002608
3-hexoxy-3-phenylpropanenitrile
CID 115002769
2-methyl-N-[2-(3-methylbutoxy)-2-phenylethyl]propan-1-amine
CID 55077407
1-[(2R)-2-(3-methylbutoxy)-2-phenylethyl]pyrrolidine;hydrochloride
CID 76969625
[1-butoxy-2-(3-methylbutoxy)-2-phenylethyl]benzene
CID 139393088
2-(3-methylbutoxy)-1,2-diphenylethanamine
CID 43104834
5-(1-phenylethoxy)pentanenitrile
CID 55136374
3-(3-methylbutylsulfinyl)-3-phenylpropanenitrile
CID 107767357
2-methyl-N-[2-[2-(2-methylpropoxy)ethoxy]-2-phenylethyl]propan-1-amine
CID 106450104
N-[2-(2-methoxyethoxy)-2-phenylethyl]-2-methylpropan-1-amine
CID 62456729

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutoxy)-3-phenylpropanenitrile?
The IUPAC name of 3-(3-methylbutoxy)-3-phenylpropanenitrile (CID 115001730) is 3-(3-methylbutoxy)-3-phenylpropanenitrile.
What is the SMILES notation for 3-(3-methylbutoxy)-3-phenylpropanenitrile?
The canonical SMILES for 3-(3-methylbutoxy)-3-phenylpropanenitrile is CC(C)CCOC(CC#N)c1ccccc1.
What is the InChIKey of 3-(3-methylbutoxy)-3-phenylpropanenitrile?
The InChIKey is KBQFAGCVFVFRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-12(2)9-11-16-14(8-10-15)13-6-4-3-5-7-13/h3-7,12,14H,8-9,11H2,1-2H3.
What are the key properties of 3-(3-methylbutoxy)-3-phenylpropanenitrile?
3-(3-methylbutoxy)-3-phenylpropanenitrile has a molecular weight of 217.31 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutoxy)-3-phenylpropanenitrile is sourced from PubChem (CID 115001730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).