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

C19H31ClN2O3 — CID 72839125

IUPAC1-(azepan-1-yl)-3-[4-chloro-2-[[2-hydroxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol
SMILESCN(CCO)Cc1cc(Cl)ccc1OCC(O)CN1CCCCCC1
InChIInChI=1S/C19H31ClN2O3/c1-21(10-11-23)13-16-12-17(20)6-7-19(16)25-15-18(24)14-22-8-4-2-3-5-9-22/h6-7,12,18,23-24H,2-5,8-11,13-15H2,1H3
InChIKeyOGFKFUIEQNALNV-UHFFFAOYSA-N
MW370.92 g/mol
LogP2.38
Rot. Bonds9

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

1-(azepan-1-yl)-3-[4-chloro-2-[[2-hydroxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol (PubChem CID 72839125) has the molecular formula C19H31ClN2O3 and a molecular weight of 370.92 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[4-chloro-2-[[2-hydroxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[4-chloro-2-[[2-hydroxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol
PubChem CID72839125
Molecular FormulaC19H31ClN2O3
Molecular Weight370.92 g/mol
Exact Mass370.20
IUPAC Name1-(azepan-1-yl)-3-[4-chloro-2-[[2-hydroxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol
SMILESCN(CCO)Cc1cc(Cl)ccc1OCC(O)CN1CCCCCC1
InChIInChI=1S/C19H31ClN2O3/c1-21(10-11-23)13-16-12-17(20)6-7-19(16)25-15-18(24)14-22-8-4-2-3-5-9-22/h6-7,12,18,23-24H,2-5,8-11,13-15H2,1H3
InChIKeyOGFKFUIEQNALNV-UHFFFAOYSA-N
XLogP2.38
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.92
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[4-chloro-2-[[2-hydroxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(azepan-1-yl)-3-[4-chloro-2-[[2-hydroxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol (CID 72839125) is 1-(azepan-1-yl)-3-[4-chloro-2-[[2-hydroxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(azepan-1-yl)-3-[4-chloro-2-[[2-hydroxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(azepan-1-yl)-3-[4-chloro-2-[[2-hydroxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol is CN(CCO)Cc1cc(Cl)ccc1OCC(O)CN1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-[4-chloro-2-[[2-hydroxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol?
The InChIKey is OGFKFUIEQNALNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN2O3/c1-21(10-11-23)13-16-12-17(20)6-7-19(16)25-15-18(24)14-22-8-4-2-3-5-9-22/h6-7,12,18,23-24H,2-5,8-11,13-15H2,1H3.
What are the key properties of 1-(azepan-1-yl)-3-[4-chloro-2-[[2-hydroxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol?
1-(azepan-1-yl)-3-[4-chloro-2-[[2-hydroxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol has a molecular weight of 370.92 g/mol, XLogP of 2.38, 9 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-[[2-hydroxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 72839125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).