1-(azepan-1-yl)-3-[4-chloro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenoxy]propan-2-ol

C20H33ClN2O3 — CID 72901491

IUPAC1-(azepan-1-yl)-3-[4-chloro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenoxy]propan-2-ol
SMILESCN(CCCO)Cc1cc(Cl)ccc1OCC(O)CN1CCCCCC1
InChIInChI=1S/C20H33ClN2O3/c1-22(9-6-12-24)14-17-13-18(21)7-8-20(17)26-16-19(25)15-23-10-4-2-3-5-11-23/h7-8,13,19,24-25H,2-6,9-12,14-16H2,1H3
InChIKeySUXDUQWDNOAUGN-UHFFFAOYSA-N
MW384.95 g/mol
LogP2.77
Rot. Bonds10

About 1-(azepan-1-yl)-3-[4-chloro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenoxy]propan-2-ol

1-(azepan-1-yl)-3-[4-chloro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenoxy]propan-2-ol (PubChem CID 72901491) has the molecular formula C20H33ClN2O3 and a molecular weight of 384.95 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[4-chloro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[4-chloro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenoxy]propan-2-ol
PubChem CID72901491
Molecular FormulaC20H33ClN2O3
Molecular Weight384.95 g/mol
Exact Mass384.22
IUPAC Name1-(azepan-1-yl)-3-[4-chloro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenoxy]propan-2-ol
SMILESCN(CCCO)Cc1cc(Cl)ccc1OCC(O)CN1CCCCCC1
InChIInChI=1S/C20H33ClN2O3/c1-22(9-6-12-24)14-17-13-18(21)7-8-20(17)26-16-19(25)15-23-10-4-2-3-5-11-23/h7-8,13,19,24-25H,2-6,9-12,14-16H2,1H3
InChIKeySUXDUQWDNOAUGN-UHFFFAOYSA-N
XLogP2.77
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.95
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(azepan-1-yl)-3-[4-chloro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenoxy]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[4-chloro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(azepan-1-yl)-3-[4-chloro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenoxy]propan-2-ol (CID 72901491) is 1-(azepan-1-yl)-3-[4-chloro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(azepan-1-yl)-3-[4-chloro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(azepan-1-yl)-3-[4-chloro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenoxy]propan-2-ol is CN(CCCO)Cc1cc(Cl)ccc1OCC(O)CN1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-[4-chloro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenoxy]propan-2-ol?
The InChIKey is SUXDUQWDNOAUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClN2O3/c1-22(9-6-12-24)14-17-13-18(21)7-8-20(17)26-16-19(25)15-23-10-4-2-3-5-11-23/h7-8,13,19,24-25H,2-6,9-12,14-16H2,1H3.
What are the key properties of 1-(azepan-1-yl)-3-[4-chloro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenoxy]propan-2-ol?
1-(azepan-1-yl)-3-[4-chloro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenoxy]propan-2-ol has a molecular weight of 384.95 g/mol, XLogP of 2.77, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[4-chloro-2-[[3-hydroxypropyl(methyl)amino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 72901491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).