2-(1,4-diazepan-1-yl)-2-(3,5-dimethoxyphenyl)ethanol

C15H24N2O3 — CID 61050429

IUPAC2-(1,4-diazepan-1-yl)-2-(3,5-dimethoxyphenyl)ethanol
SMILESCOc1cc(OC)cc(C(CO)N2CCCNCC2)c1
InChIInChI=1S/C15H24N2O3/c1-19-13-8-12(9-14(10-13)20-2)15(11-18)17-6-3-4-16-5-7-17/h8-10,15-16,18H,3-7,11H2,1-2H3
InChIKeyUOILXVWKNGFKSV-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.03
Rot. Bonds5

About 2-(1,4-diazepan-1-yl)-2-(3,5-dimethoxyphenyl)ethanol

2-(1,4-diazepan-1-yl)-2-(3,5-dimethoxyphenyl)ethanol (PubChem CID 61050429) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-2-(3,5-dimethoxyphenyl)ethanol.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-2-(3,5-dimethoxyphenyl)ethanol
PubChem CID61050429
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name2-(1,4-diazepan-1-yl)-2-(3,5-dimethoxyphenyl)ethanol
SMILESCOc1cc(OC)cc(C(CO)N2CCCNCC2)c1
InChIInChI=1S/C15H24N2O3/c1-19-13-8-12(9-14(10-13)20-2)15(11-18)17-6-3-4-16-5-7-17/h8-10,15-16,18H,3-7,11H2,1-2H3
InChIKeyUOILXVWKNGFKSV-UHFFFAOYSA-N
XLogP1.03
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(3,5-dimethoxyphenyl)-2-piperazin-1-ylethanol
CID 93471010
1-[(1S)-1-(3,5-dimethoxyphenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171286292
(2R)-2-(4-methoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183352
1-[(1S)-1-(3,5-dimethoxyphenyl)butyl]piperazine;dihydrochloride
CID 171273682
2-(1,4-diazepan-1-yl)-2-(3-ethoxyphenyl)ethanol
CID 61048843
1-[(1S)-1-(3,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171178562
1-[(1S)-1-(3,5-dimethoxyphenyl)pentyl]piperazine
CID 171308687
1-[(1R)-1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171168494
(3S)-3-(3,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305828
1-[(1R)-1-(3,5-dimethoxyphenyl)pentyl]piperazine;dihydrochloride
CID 171307391
2,6-dibromo-4-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171182896
2-piperazin-1-yl-2-(3-propan-2-yloxyphenyl)ethanol
CID 61210767

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-2-(3,5-dimethoxyphenyl)ethanol?
The IUPAC name of 2-(1,4-diazepan-1-yl)-2-(3,5-dimethoxyphenyl)ethanol (CID 61050429) is 2-(1,4-diazepan-1-yl)-2-(3,5-dimethoxyphenyl)ethanol.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-2-(3,5-dimethoxyphenyl)ethanol?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-2-(3,5-dimethoxyphenyl)ethanol is COc1cc(OC)cc(C(CO)N2CCCNCC2)c1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-2-(3,5-dimethoxyphenyl)ethanol?
The InChIKey is UOILXVWKNGFKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-19-13-8-12(9-14(10-13)20-2)15(11-18)17-6-3-4-16-5-7-17/h8-10,15-16,18H,3-7,11H2,1-2H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-2-(3,5-dimethoxyphenyl)ethanol?
2-(1,4-diazepan-1-yl)-2-(3,5-dimethoxyphenyl)ethanol has a molecular weight of 280.37 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-2-(3,5-dimethoxyphenyl)ethanol is sourced from PubChem (CID 61050429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).