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

C14H21ClN2O2 — CID 95067055

IUPAC(2S)-1-(4-chlorophenoxy)-3-(1,4-diazepan-1-yl)propan-2-ol
SMILESO[C@H](COc1ccc(Cl)cc1)CN1CCCNCC1
InChIInChI=1S/C14H21ClN2O2/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/t13-/m0/s1
InChIKeyMEIHIMTXWAKCST-ZDUSSCGKSA-N
MW284.79 g/mol
LogP1.38
Rot. Bonds5

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

(2S)-1-(4-chlorophenoxy)-3-(1,4-diazepan-1-yl)propan-2-ol (PubChem CID 95067055) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is (2S)-1-(4-chlorophenoxy)-3-(1,4-diazepan-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-chlorophenoxy)-3-(1,4-diazepan-1-yl)propan-2-ol
PubChem CID95067055
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name(2S)-1-(4-chlorophenoxy)-3-(1,4-diazepan-1-yl)propan-2-ol
SMILESO[C@H](COc1ccc(Cl)cc1)CN1CCCNCC1
InChIInChI=1S/C14H21ClN2O2/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/t13-/m0/s1
InChIKeyMEIHIMTXWAKCST-ZDUSSCGKSA-N
XLogP1.38
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,4-diazepan-1-yl)-3-(4-fluorophenoxy)propan-2-ol
CID 19005868
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
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 71960280
1-(4-chlorophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3747847
1-(4-chloro-3-ethylphenoxy)-3-piperazin-1-ylpropan-2-ol
CID 65448136
(2R)-1-(1,4-diazepan-1-yl)-3-(3-methylphenoxy)propan-2-ol
CID 95067056
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 19133200
1-[2-(4-chlorophenoxy)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 4670670
1-(4-chlorophenoxy)-3-(4-cyclopentylpiperazin-1-yl)propan-2-ol
CID 110887687
1-(2,3-dihydro-1H-inden-5-yloxy)-3-piperazin-1-ylpropan-2-ol
CID 65449645

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chlorophenoxy)-3-(1,4-diazepan-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-(4-chlorophenoxy)-3-(1,4-diazepan-1-yl)propan-2-ol (CID 95067055) is (2S)-1-(4-chlorophenoxy)-3-(1,4-diazepan-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-chlorophenoxy)-3-(1,4-diazepan-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(4-chlorophenoxy)-3-(1,4-diazepan-1-yl)propan-2-ol is O[C@H](COc1ccc(Cl)cc1)CN1CCCNCC1.
What is the InChIKey of (2S)-1-(4-chlorophenoxy)-3-(1,4-diazepan-1-yl)propan-2-ol?
The InChIKey is MEIHIMTXWAKCST-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21ClN2O2/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/t13-/m0/s1.
What are the key properties of (2S)-1-(4-chlorophenoxy)-3-(1,4-diazepan-1-yl)propan-2-ol?
(2S)-1-(4-chlorophenoxy)-3-(1,4-diazepan-1-yl)propan-2-ol has a molecular weight of 284.79 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-chlorophenoxy)-3-(1,4-diazepan-1-yl)propan-2-ol is sourced from PubChem (CID 95067055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).