(2R)-1-(1,4-diazepan-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol

C16H26N2O2 — CID 95067042

IUPAC(2R)-1-(1,4-diazepan-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol
SMILESCc1cc(C)cc(OC[C@H](O)CN2CCCNCC2)c1
InChIInChI=1S/C16H26N2O2/c1-13-8-14(2)10-16(9-13)20-12-15(19)11-18-6-3-4-17-5-7-18/h8-10,15,17,19H,3-7,11-12H2,1-2H3/t15-/m1/s1
InChIKeyHZIDOLGWYQMWHZ-OAHLLOKOSA-N
MW278.40 g/mol
LogP1.34
Rot. Bonds5

About (2R)-1-(1,4-diazepan-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol

(2R)-1-(1,4-diazepan-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol (PubChem CID 95067042) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (2R)-1-(1,4-diazepan-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(1,4-diazepan-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol
PubChem CID95067042
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name(2R)-1-(1,4-diazepan-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol
SMILESCc1cc(C)cc(OC[C@H](O)CN2CCCNCC2)c1
InChIInChI=1S/C16H26N2O2/c1-13-8-14(2)10-16(9-13)20-12-15(19)11-18-6-3-4-17-5-7-18/h8-10,15,17,19H,3-7,11-12H2,1-2H3/t15-/m1/s1
InChIKeyHZIDOLGWYQMWHZ-OAHLLOKOSA-N
XLogP1.34
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(1,4-diazepan-1-yl)-3-(3-methylphenoxy)propan-2-ol
CID 95067056
1-(3,5-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3386373
1-(3-methylphenoxy)-3-piperazin-1-ylpropan-2-ol
CID 3095128
1-(1,4-diazepan-1-yl)-3-(4-fluorophenoxy)propan-2-ol
CID 19005868
(2S)-1-(4-chlorophenoxy)-3-(1,4-diazepan-1-yl)propan-2-ol
CID 95067055
1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one
CID 110932805
1-(3,5-dimethylphenoxy)-3-(4-propan-2-ylpiperazin-1-yl)propan-2-ol
CID 110887833
1-piperazin-1-yl-3-(4-propoxyphenoxy)propan-2-ol
CID 65449830
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
(2R)-1-(3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 764656
1-(2,3-dihydro-1H-inden-5-yloxy)-3-piperazin-1-ylpropan-2-ol
CID 65449645
1-(4-chloro-3-ethylphenoxy)-3-piperazin-1-ylpropan-2-ol
CID 65448136

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,4-diazepan-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-(1,4-diazepan-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol (CID 95067042) is (2R)-1-(1,4-diazepan-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-(1,4-diazepan-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-(1,4-diazepan-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol is Cc1cc(C)cc(OC[C@H](O)CN2CCCNCC2)c1.
What is the InChIKey of (2R)-1-(1,4-diazepan-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol?
The InChIKey is HZIDOLGWYQMWHZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-13-8-14(2)10-16(9-13)20-12-15(19)11-18-6-3-4-17-5-7-18/h8-10,15,17,19H,3-7,11-12H2,1-2H3/t15-/m1/s1.
What are the key properties of (2R)-1-(1,4-diazepan-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol?
(2R)-1-(1,4-diazepan-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol has a molecular weight of 278.40 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1,4-diazepan-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol is sourced from PubChem (CID 95067042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).