(3R)-3-(3-methoxyphenyl)butanenitrile

C11H13NO — CID 102340141

IUPAC(3R)-3-(3-methoxyphenyl)butanenitrile
SMILESCOc1cccc([C@H](C)CC#N)c1
InChIInChI=1S/C11H13NO/c1-9(6-7-12)10-4-3-5-11(8-10)13-2/h3-5,8-9H,6H2,1-2H3/t9-/m1/s1
InChIKeyIGPPDAQPUBQLCG-SECBINFHSA-N
MW175.23 g/mol
LogP2.71
Rot. Bonds3

About (3R)-3-(3-methoxyphenyl)butanenitrile

(3R)-3-(3-methoxyphenyl)butanenitrile (PubChem CID 102340141) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is (3R)-3-(3-methoxyphenyl)butanenitrile.

Molecular Properties

Compound Name(3R)-3-(3-methoxyphenyl)butanenitrile
PubChem CID102340141
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name(3R)-3-(3-methoxyphenyl)butanenitrile
SMILESCOc1cccc([C@H](C)CC#N)c1
InChIInChI=1S/C11H13NO/c1-9(6-7-12)10-4-3-5-11(8-10)13-2/h3-5,8-9H,6H2,1-2H3/t9-/m1/s1
InChIKeyIGPPDAQPUBQLCG-SECBINFHSA-N
XLogP2.71
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile
CID 81373348
2-(3-methoxyphenyl)propane-1-thiol
CID 20523012
3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile
CID 81354880
3-(3-hydroxyphenyl)butanenitrile
CID 77440133
1-methoxy-3-[3-(3-methoxyphenyl)butan-2-yl]benzene
CID 12861418
(3R)-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]butanenitrile
CID 142337629
4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile
CID 81373125
2-amino-2-(3-methoxyphenyl)acetonitrile
CID 13352448
3-(3-methoxyanilino)-3-phenylpropanenitrile
CID 62779366
3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]pentanenitrile
CID 43175328
2-(3-methoxyphenyl)propyl formate
CID 91471144
3-(dimethylamino)-2-(3-methoxyphenyl)propanenitrile
CID 82076986

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-methoxyphenyl)butanenitrile?
The IUPAC name of (3R)-3-(3-methoxyphenyl)butanenitrile (CID 102340141) is (3R)-3-(3-methoxyphenyl)butanenitrile.
What is the SMILES notation for (3R)-3-(3-methoxyphenyl)butanenitrile?
The canonical SMILES for (3R)-3-(3-methoxyphenyl)butanenitrile is COc1cccc([C@H](C)CC#N)c1.
What is the InChIKey of (3R)-3-(3-methoxyphenyl)butanenitrile?
The InChIKey is IGPPDAQPUBQLCG-SECBINFHSA-N. The full InChI is InChI=1S/C11H13NO/c1-9(6-7-12)10-4-3-5-11(8-10)13-2/h3-5,8-9H,6H2,1-2H3/t9-/m1/s1.
What are the key properties of (3R)-3-(3-methoxyphenyl)butanenitrile?
(3R)-3-(3-methoxyphenyl)butanenitrile has a molecular weight of 175.23 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-methoxyphenyl)butanenitrile is sourced from PubChem (CID 102340141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).