(2R)-2-(azepan-1-ium-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile

C16H23N2O2+ — CID 6942926

IUPAC(2R)-2-(azepan-1-ium-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile
SMILESCOc1ccc([C@H](C#N)[NH+]2CCCCCC2)cc1OC
InChIInChI=1S/C16H22N2O2/c1-19-15-8-7-13(11-16(15)20-2)14(12-17)18-9-5-3-4-6-10-18/h7-8,11,14H,3-6,9-10H2,1-2H3/p+1/t14-/m0/s1
InChIKeyMZRSFPTVRWTHLA-AWEZNQCLSA-O
MW275.37 g/mol
LogP1.73
Rot. Bonds4

About (2R)-2-(azepan-1-ium-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile

(2R)-2-(azepan-1-ium-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile (PubChem CID 6942926) has the molecular formula C16H23N2O2+ and a molecular weight of 275.37 g/mol. Its IUPAC name is (2R)-2-(azepan-1-ium-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name(2R)-2-(azepan-1-ium-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile
PubChem CID6942926
Molecular FormulaC16H23N2O2+
Molecular Weight275.37 g/mol
Exact Mass275.18
IUPAC Name(2R)-2-(azepan-1-ium-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile
SMILESCOc1ccc([C@H](C#N)[NH+]2CCCCCC2)cc1OC
InChIInChI=1S/C16H22N2O2/c1-19-15-8-7-13(11-16(15)20-2)14(12-17)18-9-5-3-4-6-10-18/h7-8,11,14H,3-6,9-10H2,1-2H3/p+1/t14-/m0/s1
InChIKeyMZRSFPTVRWTHLA-AWEZNQCLSA-O
XLogP1.73
TPSA46.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-hydroxy-3-methoxyphenyl)-2-morpholin-4-ium-4-ylacetonitrile
CID 6941822
(2R)-2-[4-[(R)-cyano-(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 6968452
(2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 28503663
2-[4-[cyano-(3,4-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 54298422
2-(3,4-dimethoxyphenyl)-2-trimethylsilyloxyacetonitrile
CID 13439664
3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
CID 43334430
2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylacetonitrile
CID 10945240
2-(3,4-dimethoxyphenyl)-2-(N-hydroxyanilino)acetonitrile
CID 139593798
2-(3,4-dimethoxyphenyl)-2-(2-hydroxyethoxy)acetonitrile
CID 103375794
1-[(R)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]azepan-1-ium
CID 7436614
1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]azepan-1-ium
CID 7436615
2-(4-ethoxy-3-methoxyphenyl)-2-piperidin-1-ylacetonitrile
CID 3161849

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(azepan-1-ium-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile?
The IUPAC name of (2R)-2-(azepan-1-ium-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile (CID 6942926) is (2R)-2-(azepan-1-ium-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile.
What is the SMILES notation for (2R)-2-(azepan-1-ium-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile?
The canonical SMILES for (2R)-2-(azepan-1-ium-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile is COc1ccc([C@H](C#N)[NH+]2CCCCCC2)cc1OC.
What is the InChIKey of (2R)-2-(azepan-1-ium-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile?
The InChIKey is MZRSFPTVRWTHLA-AWEZNQCLSA-O. The full InChI is InChI=1S/C16H22N2O2/c1-19-15-8-7-13(11-16(15)20-2)14(12-17)18-9-5-3-4-6-10-18/h7-8,11,14H,3-6,9-10H2,1-2H3/p+1/t14-/m0/s1.
What are the key properties of (2R)-2-(azepan-1-ium-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile?
(2R)-2-(azepan-1-ium-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile has a molecular weight of 275.37 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(azepan-1-ium-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile is sourced from PubChem (CID 6942926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).