4-[2-(4-hydroxy-4-methylazepan-1-yl)ethoxy]benzonitrile

C16H22N2O2 — CID 107404531

IUPAC4-[2-(4-hydroxy-4-methylazepan-1-yl)ethoxy]benzonitrile
SMILESCC1(O)CCCN(CCOc2ccc(C#N)cc2)CC1
InChIInChI=1S/C16H22N2O2/c1-16(19)7-2-9-18(10-8-16)11-12-20-15-5-3-14(13-17)4-6-15/h3-6,19H,2,7-12H2,1H3
InChIKeyMBLUWUBWPYXGNH-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.17
Rot. Bonds4

About 4-[2-(4-hydroxy-4-methylazepan-1-yl)ethoxy]benzonitrile

4-[2-(4-hydroxy-4-methylazepan-1-yl)ethoxy]benzonitrile (PubChem CID 107404531) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-[2-(4-hydroxy-4-methylazepan-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-hydroxy-4-methylazepan-1-yl)ethoxy]benzonitrile
PubChem CID107404531
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name4-[2-(4-hydroxy-4-methylazepan-1-yl)ethoxy]benzonitrile
SMILESCC1(O)CCCN(CCOc2ccc(C#N)cc2)CC1
InChIInChI=1S/C16H22N2O2/c1-16(19)7-2-9-18(10-8-16)11-12-20-15-5-3-14(13-17)4-6-15/h3-6,19H,2,7-12H2,1H3
InChIKeyMBLUWUBWPYXGNH-UHFFFAOYSA-N
XLogP2.17
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-chlorophenoxy)ethyl]-4-methylazepan-4-ol
CID 107407990
4-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzonitrile
CID 107404533
4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzoic acid
CID 81096927
(3R)-1-[2-(4-cyanophenoxy)ethyl]-3-hydroxypiperidine-3-carboxamide
CID 129486676
3-methyl-1-[2-(4-propoxyphenoxy)ethyl]piperidin-3-ol
CID 115873813
(3R)-1-[[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]-3-methylpiperidin-3-ol
CID 99955193
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]benzenesulfonamide
CID 80702716
4-[2-[(2S)-2-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
CID 124621592
3-amino-1-[2-(4-cyanophenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 107324709
4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]benzonitrile
CID 43581422
1-[3-[4-(aminomethyl)phenoxy]propyl]-4-methylpiperidin-4-ol
CID 81098070

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxy-4-methylazepan-1-yl)ethoxy]benzonitrile?
The IUPAC name of 4-[2-(4-hydroxy-4-methylazepan-1-yl)ethoxy]benzonitrile (CID 107404531) is 4-[2-(4-hydroxy-4-methylazepan-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(4-hydroxy-4-methylazepan-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 4-[2-(4-hydroxy-4-methylazepan-1-yl)ethoxy]benzonitrile is CC1(O)CCCN(CCOc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[2-(4-hydroxy-4-methylazepan-1-yl)ethoxy]benzonitrile?
The InChIKey is MBLUWUBWPYXGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-16(19)7-2-9-18(10-8-16)11-12-20-15-5-3-14(13-17)4-6-15/h3-6,19H,2,7-12H2,1H3.
What are the key properties of 4-[2-(4-hydroxy-4-methylazepan-1-yl)ethoxy]benzonitrile?
4-[2-(4-hydroxy-4-methylazepan-1-yl)ethoxy]benzonitrile has a molecular weight of 274.36 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxy-4-methylazepan-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 107404531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).