(2R)-1-(azepan-1-yl)-3-[3-(azetidin-1-ylmethyl)phenoxy]propan-2-ol

C19H30N2O2 — CID 97274515

IUPAC(2R)-1-(azepan-1-yl)-3-[3-(azetidin-1-ylmethyl)phenoxy]propan-2-ol
SMILESO[C@@H](COc1cccc(CN2CCC2)c1)CN1CCCCCC1
InChIInChI=1S/C19H30N2O2/c22-18(15-21-9-3-1-2-4-10-21)16-23-19-8-5-7-17(13-19)14-20-11-6-12-20/h5,7-8,13,18,22H,1-4,6,9-12,14-16H2/t18-/m1/s1
InChIKeyNSBDSTOJEANKOZ-GOSISDBHSA-N
MW318.46 g/mol
LogP2.51
Rot. Bonds7

About (2R)-1-(azepan-1-yl)-3-[3-(azetidin-1-ylmethyl)phenoxy]propan-2-ol

(2R)-1-(azepan-1-yl)-3-[3-(azetidin-1-ylmethyl)phenoxy]propan-2-ol (PubChem CID 97274515) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is (2R)-1-(azepan-1-yl)-3-[3-(azetidin-1-ylmethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(azepan-1-yl)-3-[3-(azetidin-1-ylmethyl)phenoxy]propan-2-ol
PubChem CID97274515
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name(2R)-1-(azepan-1-yl)-3-[3-(azetidin-1-ylmethyl)phenoxy]propan-2-ol
SMILESO[C@@H](COc1cccc(CN2CCC2)c1)CN1CCCCCC1
InChIInChI=1S/C19H30N2O2/c22-18(15-21-9-3-1-2-4-10-21)16-23-19-8-5-7-17(13-19)14-20-11-6-12-20/h5,7-8,13,18,22H,1-4,6,9-12,14-16H2/t18-/m1/s1
InChIKeyNSBDSTOJEANKOZ-GOSISDBHSA-N
XLogP2.51
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 97285580
(2S)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 97285581
1-(azepan-1-yl)-3-[3-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol
CID 72839922
(2S)-3-[3-(piperidin-1-ylmethyl)phenoxy]propane-1,2-diol
CID 70943120
1-[3-(2-hydroxy-3-piperidin-1-ylpropoxy)phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 3133154
1-[3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-3-(azocan-1-yl)propan-2-ol
CID 172656826
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 72898065
methyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate
CID 45205503
(2R)-1-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 143915546
1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 172660340
(2S)-1-(azepan-1-yl)-3-[3-[[(3-chlorophenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 25458832
1-(3-aminophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 43364468

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azepan-1-yl)-3-[3-(azetidin-1-ylmethyl)phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-(azepan-1-yl)-3-[3-(azetidin-1-ylmethyl)phenoxy]propan-2-ol (CID 97274515) is (2R)-1-(azepan-1-yl)-3-[3-(azetidin-1-ylmethyl)phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-(azepan-1-yl)-3-[3-(azetidin-1-ylmethyl)phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-(azepan-1-yl)-3-[3-(azetidin-1-ylmethyl)phenoxy]propan-2-ol is O[C@@H](COc1cccc(CN2CCC2)c1)CN1CCCCCC1.
What is the InChIKey of (2R)-1-(azepan-1-yl)-3-[3-(azetidin-1-ylmethyl)phenoxy]propan-2-ol?
The InChIKey is NSBDSTOJEANKOZ-GOSISDBHSA-N. The full InChI is InChI=1S/C19H30N2O2/c22-18(15-21-9-3-1-2-4-10-21)16-23-19-8-5-7-17(13-19)14-20-11-6-12-20/h5,7-8,13,18,22H,1-4,6,9-12,14-16H2/t18-/m1/s1.
What are the key properties of (2R)-1-(azepan-1-yl)-3-[3-(azetidin-1-ylmethyl)phenoxy]propan-2-ol?
(2R)-1-(azepan-1-yl)-3-[3-(azetidin-1-ylmethyl)phenoxy]propan-2-ol has a molecular weight of 318.46 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azepan-1-yl)-3-[3-(azetidin-1-ylmethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 97274515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).