3-(azepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-ol

C17H27NO3 — CID 82105585

IUPAC3-(azepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-ol
SMILESCOc1ccc(OC)c(C(O)CCN2CCCCCC2)c1
InChIInChI=1S/C17H27NO3/c1-20-14-7-8-17(21-2)15(13-14)16(19)9-12-18-10-5-3-4-6-11-18/h7-8,13,16,19H,3-6,9-12H2,1-2H3
InChIKeyZWUQKMBYCLKPSB-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.00
Rot. Bonds6

About 3-(azepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-ol

3-(azepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-ol (PubChem CID 82105585) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-ol.

Molecular Properties

Compound Name3-(azepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-ol
PubChem CID82105585
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name3-(azepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-ol
SMILESCOc1ccc(OC)c(C(O)CCN2CCCCCC2)c1
InChIInChI=1S/C17H27NO3/c1-20-14-7-8-17(21-2)15(13-14)16(19)9-12-18-10-5-3-4-6-11-18/h7-8,13,16,19H,3-6,9-12H2,1-2H3
InChIKeyZWUQKMBYCLKPSB-UHFFFAOYSA-N
XLogP3.00
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 82093877
1-(2-methoxy-4-phenylphenyl)-3-piperidin-1-ylpropan-1-ol
CID 21151554
1-(2-methoxy-5-methylphenyl)-3-(4-methylpiperidin-1-yl)propan-1-ol
CID 82073865
1-[4,5-dimethoxy-2-(methylamino)phenyl]-3-pyrrolidin-1-ylpropan-1-ol
CID 144811822
(1R)-1-(2,5-dimethoxyphenyl)ethane-1,2-diol
CID 51666215
1-(2,5-dimethoxyphenyl)-2-(3-ethylpyrrolidin-1-yl)ethanol
CID 115688534
4-(2,5-dimethoxyphenyl)-4-hydroxybutanoic acid
CID 6493924
[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]azanium
CID 23238192
1-(4-methoxy-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 82074465
1-(3,4-diethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol
CID 82073667
1-(5-tert-butyl-2-propoxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol
CID 82074289
1-(2,4-dimethoxyphenyl)-3-(2-ethylpiperidin-1-yl)propan-1-ol
CID 82074086

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-ol?
The IUPAC name of 3-(azepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-ol (CID 82105585) is 3-(azepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-ol.
What is the SMILES notation for 3-(azepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-ol?
The canonical SMILES for 3-(azepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-ol is COc1ccc(OC)c(C(O)CCN2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-ol?
The InChIKey is ZWUQKMBYCLKPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-20-14-7-8-17(21-2)15(13-14)16(19)9-12-18-10-5-3-4-6-11-18/h7-8,13,16,19H,3-6,9-12H2,1-2H3.
What are the key properties of 3-(azepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-ol?
3-(azepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-ol has a molecular weight of 293.41 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-ol is sourced from PubChem (CID 82105585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).