4-[1-(1,4-diazepan-1-yl)ethyl]phenol

C13H20N2O — CID 61057495

IUPAC4-[1-(1,4-diazepan-1-yl)ethyl]phenol
SMILESCC(c1ccc(O)cc1)N1CCCNCC1
InChIInChI=1S/C13H20N2O/c1-11(12-3-5-13(16)6-4-12)15-9-2-7-14-8-10-15/h3-6,11,14,16H,2,7-10H2,1H3
InChIKeyLGDOMGDBJVZOMZ-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.75
Rot. Bonds2

About 4-[1-(1,4-diazepan-1-yl)ethyl]phenol

4-[1-(1,4-diazepan-1-yl)ethyl]phenol (PubChem CID 61057495) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 4-[1-(1,4-diazepan-1-yl)ethyl]phenol.

Molecular Properties

Compound Name4-[1-(1,4-diazepan-1-yl)ethyl]phenol
PubChem CID61057495
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name4-[1-(1,4-diazepan-1-yl)ethyl]phenol
SMILESCC(c1ccc(O)cc1)N1CCCNCC1
InChIInChI=1S/C13H20N2O/c1-11(12-3-5-13(16)6-4-12)15-9-2-7-14-8-10-15/h3-6,11,14,16H,2,7-10H2,1H3
InChIKeyLGDOMGDBJVZOMZ-UHFFFAOYSA-N
XLogP1.75
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-bromophenyl)ethyl]-1,4-diazepane
CID 3804536
4-(2-methyl-1-piperazin-1-ylpropyl)phenol
CID 83841714
1-(1-naphthalen-2-ylethyl)-1,4-diazepane
CID 61058086
4-(1-hydroxy-2-piperazin-1-ylpropyl)phenol
CID 82263328
2-[4-(1-piperazin-1-ylethyl)phenyl]propan-2-ol
CID 117109305
1-[(1S)-1-phenylethyl]piperazine;dihydrochloride
CID 57383523
1-[1-[4-(4-fluorophenyl)phenyl]ethyl]piperazine
CID 22760403
1-[(1R)-1-(4-methoxyphenyl)ethyl]piperazine
CID 7047764
4-[(1R)-1-piperazin-1-ylethyl]benzonitrile
CID 93464434
1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane
CID 5105220
5-[1-(1,4-diazepan-1-yl)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 82500606
2,6-diiodo-4-[(1S)-1-piperazin-1-ylethyl]phenol
CID 171283859

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,4-diazepan-1-yl)ethyl]phenol?
The IUPAC name of 4-[1-(1,4-diazepan-1-yl)ethyl]phenol (CID 61057495) is 4-[1-(1,4-diazepan-1-yl)ethyl]phenol.
What is the SMILES notation for 4-[1-(1,4-diazepan-1-yl)ethyl]phenol?
The canonical SMILES for 4-[1-(1,4-diazepan-1-yl)ethyl]phenol is CC(c1ccc(O)cc1)N1CCCNCC1.
What is the InChIKey of 4-[1-(1,4-diazepan-1-yl)ethyl]phenol?
The InChIKey is LGDOMGDBJVZOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-11(12-3-5-13(16)6-4-12)15-9-2-7-14-8-10-15/h3-6,11,14,16H,2,7-10H2,1H3.
What are the key properties of 4-[1-(1,4-diazepan-1-yl)ethyl]phenol?
4-[1-(1,4-diazepan-1-yl)ethyl]phenol has a molecular weight of 220.32 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,4-diazepan-1-yl)ethyl]phenol is sourced from PubChem (CID 61057495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).