5-[1-[[(1S)-1-cycloheptylethyl]amino]ethyl]benzene-1,3-diol

C17H27NO2 — CID 107706929

IUPAC5-[1-[[(1S)-1-cycloheptylethyl]amino]ethyl]benzene-1,3-diol
SMILESCC(N[C@@H](C)C1CCCCCC1)c1cc(O)cc(O)c1
InChIInChI=1S/C17H27NO2/c1-12(14-7-5-3-4-6-8-14)18-13(2)15-9-16(19)11-17(20)10-15/h9-14,18-20H,3-8H2,1-2H3/t12-,13?/m0/s1
InChIKeyFVKDKRBVKHFMTN-UEWDXFNNSA-N
MW277.41 g/mol
LogP4.11
Rot. Bonds4

About 5-[1-[[(1S)-1-cycloheptylethyl]amino]ethyl]benzene-1,3-diol

5-[1-[[(1S)-1-cycloheptylethyl]amino]ethyl]benzene-1,3-diol (PubChem CID 107706929) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 5-[1-[[(1S)-1-cycloheptylethyl]amino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[1-[[(1S)-1-cycloheptylethyl]amino]ethyl]benzene-1,3-diol
PubChem CID107706929
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name5-[1-[[(1S)-1-cycloheptylethyl]amino]ethyl]benzene-1,3-diol
SMILESCC(N[C@@H](C)C1CCCCCC1)c1cc(O)cc(O)c1
InChIInChI=1S/C17H27NO2/c1-12(14-7-5-3-4-6-8-14)18-13(2)15-9-16(19)11-17(20)10-15/h9-14,18-20H,3-8H2,1-2H3/t12-,13?/m0/s1
InChIKeyFVKDKRBVKHFMTN-UEWDXFNNSA-N
XLogP4.11
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-(1-cyclohexylethylamino)ethyl]benzene-1,3-diol
CID 107706461
4-[1-(1-cyclohexylethylamino)ethyl]phenol
CID 62405535
(1S)-1-cycloheptyl-N-[1-(4-methylphenyl)ethyl]ethanamine
CID 81389876
1-cyclohexyl-N-[(1S)-1-(4-fluorophenyl)ethyl]ethanamine
CID 81348448
1-cyclopentyl-N-[1-(4-methylphenyl)ethyl]ethanamine
CID 55097109
1-cyclohexyl-N-(1-cyclopentylethyl)ethanamine
CID 62633016
(1R)-1-cycloheptyl-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]ethanamine
CID 81391581
1-cyclohexyl-N-[1-(4-methylsulfanylphenyl)ethyl]ethanamine
CID 43783226
(1S)-1-cyclopentyl-N-[(1R)-1-phenylethyl]ethanamine
CID 67209455
(1S)-N-[1-(4-tert-butylphenyl)ethyl]-1-cyclopentylethanamine
CID 81386295
2-[1-[[(1R)-1-cyclopentylethyl]amino]ethyl]benzene-1,4-diol
CID 81394389
1-cyclopentyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]ethanamine
CID 63444402

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[(1S)-1-cycloheptylethyl]amino]ethyl]benzene-1,3-diol?
The IUPAC name of 5-[1-[[(1S)-1-cycloheptylethyl]amino]ethyl]benzene-1,3-diol (CID 107706929) is 5-[1-[[(1S)-1-cycloheptylethyl]amino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 5-[1-[[(1S)-1-cycloheptylethyl]amino]ethyl]benzene-1,3-diol?
The canonical SMILES for 5-[1-[[(1S)-1-cycloheptylethyl]amino]ethyl]benzene-1,3-diol is CC(N[C@@H](C)C1CCCCCC1)c1cc(O)cc(O)c1.
What is the InChIKey of 5-[1-[[(1S)-1-cycloheptylethyl]amino]ethyl]benzene-1,3-diol?
The InChIKey is FVKDKRBVKHFMTN-UEWDXFNNSA-N. The full InChI is InChI=1S/C17H27NO2/c1-12(14-7-5-3-4-6-8-14)18-13(2)15-9-16(19)11-17(20)10-15/h9-14,18-20H,3-8H2,1-2H3/t12-,13?/m0/s1.
What are the key properties of 5-[1-[[(1S)-1-cycloheptylethyl]amino]ethyl]benzene-1,3-diol?
5-[1-[[(1S)-1-cycloheptylethyl]amino]ethyl]benzene-1,3-diol has a molecular weight of 277.41 g/mol, XLogP of 4.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[(1S)-1-cycloheptylethyl]amino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 107706929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).