1-(1,4-diazepan-1-yl)-3-(4-fluorophenoxy)propan-2-ol

C14H21FN2O2 — CID 19005868

IUPAC1-(1,4-diazepan-1-yl)-3-(4-fluorophenoxy)propan-2-ol
SMILESOC(COc1ccc(F)cc1)CN1CCCNCC1
InChIInChI=1S/C14H21FN2O2/c15-12-2-4-14(5-3-12)19-11-13(18)10-17-8-1-6-16-7-9-17/h2-5,13,16,18H,1,6-11H2
InChIKeyIWPYHWKIAOZPOF-UHFFFAOYSA-N
MW268.33 g/mol
LogP0.86
Rot. Bonds5

About 1-(1,4-diazepan-1-yl)-3-(4-fluorophenoxy)propan-2-ol

1-(1,4-diazepan-1-yl)-3-(4-fluorophenoxy)propan-2-ol (PubChem CID 19005868) has the molecular formula C14H21FN2O2 and a molecular weight of 268.33 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-3-(4-fluorophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-3-(4-fluorophenoxy)propan-2-ol
PubChem CID19005868
Molecular FormulaC14H21FN2O2
Molecular Weight268.33 g/mol
Exact Mass268.16
IUPAC Name1-(1,4-diazepan-1-yl)-3-(4-fluorophenoxy)propan-2-ol
SMILESOC(COc1ccc(F)cc1)CN1CCCNCC1
InChIInChI=1S/C14H21FN2O2/c15-12-2-4-14(5-3-12)19-11-13(18)10-17-8-1-6-16-7-9-17/h2-5,13,16,18H,1,6-11H2
InChIKeyIWPYHWKIAOZPOF-UHFFFAOYSA-N
XLogP0.86
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(4-chlorophenoxy)-3-(1,4-diazepan-1-yl)propan-2-ol
CID 95067055
1-piperazin-1-yl-3-(4-propoxyphenoxy)propan-2-ol
CID 65449830
(2R)-1-(1,4-diazepan-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol
CID 95067042
1-(4-phenylphenoxy)-3-piperazin-1-ylpropan-2-ol
CID 54773385
(2R)-1-(1,4-diazepan-1-yl)-3-(3-methylphenoxy)propan-2-ol
CID 95067056
1-(2,3-dihydro-1H-inden-5-yloxy)-3-piperazin-1-ylpropan-2-ol
CID 65449645
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
1-(4-chlorophenoxy)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3859453
1-(4-chloro-3-ethylphenoxy)-3-piperazin-1-ylpropan-2-ol
CID 65448136
(2S)-1-(4-bromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 34066082
1-(4-aminophenoxy)-3-(azocan-1-yl)propan-2-ol
CID 43364549
1-(4-bromophenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53352692

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-3-(4-fluorophenoxy)propan-2-ol?
The IUPAC name of 1-(1,4-diazepan-1-yl)-3-(4-fluorophenoxy)propan-2-ol (CID 19005868) is 1-(1,4-diazepan-1-yl)-3-(4-fluorophenoxy)propan-2-ol.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-3-(4-fluorophenoxy)propan-2-ol?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-3-(4-fluorophenoxy)propan-2-ol is OC(COc1ccc(F)cc1)CN1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-3-(4-fluorophenoxy)propan-2-ol?
The InChIKey is IWPYHWKIAOZPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2/c15-12-2-4-14(5-3-12)19-11-13(18)10-17-8-1-6-16-7-9-17/h2-5,13,16,18H,1,6-11H2.
What are the key properties of 1-(1,4-diazepan-1-yl)-3-(4-fluorophenoxy)propan-2-ol?
1-(1,4-diazepan-1-yl)-3-(4-fluorophenoxy)propan-2-ol has a molecular weight of 268.33 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-3-(4-fluorophenoxy)propan-2-ol is sourced from PubChem (CID 19005868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).