3-[(3R)-1-benzyl-3-ethylazepan-3-yl]phenol

C21H27NO — CID 141358360

IUPAC3-[(3R)-1-benzyl-3-ethylazepan-3-yl]phenol
SMILESCC[C@]1(c2cccc(O)c2)CCCCN(Cc2ccccc2)C1
InChIInChI=1S/C21H27NO/c1-2-21(19-11-8-12-20(23)15-19)13-6-7-14-22(17-21)16-18-9-4-3-5-10-18/h3-5,8-12,15,23H,2,6-7,13-14,16-17H2,1H3/t21-/m0/s1
InChIKeyDJJRPKDHYKAJHK-NRFANRHFSA-N
MW309.45 g/mol
LogP4.73
Rot. Bonds4

About 3-[(3R)-1-benzyl-3-ethylazepan-3-yl]phenol

3-[(3R)-1-benzyl-3-ethylazepan-3-yl]phenol (PubChem CID 141358360) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 3-[(3R)-1-benzyl-3-ethylazepan-3-yl]phenol.

Molecular Properties

Compound Name3-[(3R)-1-benzyl-3-ethylazepan-3-yl]phenol
PubChem CID141358360
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name3-[(3R)-1-benzyl-3-ethylazepan-3-yl]phenol
SMILESCC[C@]1(c2cccc(O)c2)CCCCN(Cc2ccccc2)C1
InChIInChI=1S/C21H27NO/c1-2-21(19-11-8-12-20(23)15-19)13-6-7-14-22(17-21)16-18-9-4-3-5-10-18/h3-5,8-12,15,23H,2,6-7,13-14,16-17H2,1H3/t21-/m0/s1
InChIKeyDJJRPKDHYKAJHK-NRFANRHFSA-N
XLogP4.73
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-ethyl-1-(2-piperidin-1-ylethyl)azepan-3-yl]phenol
CID 130244451
3-[(3S)-3-ethyl-1-[10-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]decyl]azepan-3-yl]phenol
CID 24827759
3-[3-ethyl-1-[8-[3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]octyl]azepan-3-yl]phenol
CID 74326941
1-benzyl-3-ethyl-3-(3-hydroxyphenyl)azepan-4-ol
CID 77106787
cyclohexa-2,5-diene-1,4-dione;3-(3-ethyl-1-methylazepan-3-yl)phenol
CID 68618319
(2S)-2-aminopropanoic acid;3-(3-ethyl-1-methylazepan-3-yl)phenol
CID 24864009
1-benzylpyrrolidine;propane
CID 143692089
3-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenol
CID 82983068
1-benzyl-3-methylpiperidin-3-ol
CID 15283107
(4aS,11aR)-2-benzyl-4a-(3-hydroxyphenyl)-6-methyl-3,4,5,11-tetrahydro-1H-pyrido[4,3-b]carbazol-11a-ol
CID 67693005
1-benzyl-3-[(dimethylamino)methyl]-4-(3-hydroxyphenyl)piperidin-4-ol
CID 141444113
N-[4-[[3-phenyl-3-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]acetamide
CID 167358492

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-benzyl-3-ethylazepan-3-yl]phenol?
The IUPAC name of 3-[(3R)-1-benzyl-3-ethylazepan-3-yl]phenol (CID 141358360) is 3-[(3R)-1-benzyl-3-ethylazepan-3-yl]phenol.
What is the SMILES notation for 3-[(3R)-1-benzyl-3-ethylazepan-3-yl]phenol?
The canonical SMILES for 3-[(3R)-1-benzyl-3-ethylazepan-3-yl]phenol is CC[C@]1(c2cccc(O)c2)CCCCN(Cc2ccccc2)C1.
What is the InChIKey of 3-[(3R)-1-benzyl-3-ethylazepan-3-yl]phenol?
The InChIKey is DJJRPKDHYKAJHK-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27NO/c1-2-21(19-11-8-12-20(23)15-19)13-6-7-14-22(17-21)16-18-9-4-3-5-10-18/h3-5,8-12,15,23H,2,6-7,13-14,16-17H2,1H3/t21-/m0/s1.
What are the key properties of 3-[(3R)-1-benzyl-3-ethylazepan-3-yl]phenol?
3-[(3R)-1-benzyl-3-ethylazepan-3-yl]phenol has a molecular weight of 309.45 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-benzyl-3-ethylazepan-3-yl]phenol is sourced from PubChem (CID 141358360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).