3-[2-(2-hydroxy-2-phenylethyl)azepan-1-yl]propanoic acid;hydrochloride

C17H26ClNO3 — CID 119934761

IUPAC3-[2-(2-hydroxy-2-phenylethyl)azepan-1-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCCCCC1CC(O)c1ccccc1
InChIInChI=1S/C17H25NO3.ClH/c19-16(14-7-3-1-4-8-14)13-15-9-5-2-6-11-18(15)12-10-17(20)21;/h1,3-4,7-8,15-16,19H,2,5-6,9-13H2,(H,20,21);1H
InChIKeyYVWRIWJAAZIXHG-UHFFFAOYSA-N
MW327.85 g/mol
LogP3.25
Rot. Bonds6

About 3-[2-(2-hydroxy-2-phenylethyl)azepan-1-yl]propanoic acid;hydrochloride

3-[2-(2-hydroxy-2-phenylethyl)azepan-1-yl]propanoic acid;hydrochloride (PubChem CID 119934761) has the molecular formula C17H26ClNO3 and a molecular weight of 327.85 g/mol. Its IUPAC name is 3-[2-(2-hydroxy-2-phenylethyl)azepan-1-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[2-(2-hydroxy-2-phenylethyl)azepan-1-yl]propanoic acid;hydrochloride
PubChem CID119934761
Molecular FormulaC17H26ClNO3
Molecular Weight327.85 g/mol
Exact Mass327.16
IUPAC Name3-[2-(2-hydroxy-2-phenylethyl)azepan-1-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCN1CCCCCC1CC(O)c1ccccc1
InChIInChI=1S/C17H25NO3.ClH/c19-16(14-7-3-1-4-8-14)13-15-9-5-2-6-11-18(15)12-10-17(20)21;/h1,3-4,7-8,15-16,19H,2,5-6,9-13H2,(H,20,21);1H
InChIKeyYVWRIWJAAZIXHG-UHFFFAOYSA-N
XLogP3.25
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.85
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-2-[(2R)-1-methylpiperidin-2-yl]-1-phenylethanol;hydrochloride
CID 24842687
3-[(2R)-2-benzylpiperidin-1-yl]propanoic acid
CID 97214231
3-[2-(2-methylpropyl)azepan-1-yl]propanoic acid
CID 119137915
2-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 111490219
3-(2-ethylazepan-1-yl)-1-phenylpropan-1-ol
CID 104692074
3-[2-(hydroxymethyl)piperidin-1-yl]-1-phenylpropan-1-ol
CID 62612282
1-[1-(2-hydroxy-2-phenylethyl)azepan-2-yl]propan-2-ol
CID 114338936
4-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]butanenitrile
CID 111490109
2-[1-(3-methoxypropyl)pyrrolidin-2-yl]-1-phenylethanol
CID 111490186
3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propanoic acid
CID 94161350
2-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-N-propan-2-ylacetamide
CID 111490245
ethyl (2S)-2-[(2S)-2-hydroxy-2-phenylethyl]piperidine-1-carboxylate
CID 11087069

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-hydroxy-2-phenylethyl)azepan-1-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[2-(2-hydroxy-2-phenylethyl)azepan-1-yl]propanoic acid;hydrochloride (CID 119934761) is 3-[2-(2-hydroxy-2-phenylethyl)azepan-1-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[2-(2-hydroxy-2-phenylethyl)azepan-1-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[2-(2-hydroxy-2-phenylethyl)azepan-1-yl]propanoic acid;hydrochloride is Cl.O=C(O)CCN1CCCCCC1CC(O)c1ccccc1.
What is the InChIKey of 3-[2-(2-hydroxy-2-phenylethyl)azepan-1-yl]propanoic acid;hydrochloride?
The InChIKey is YVWRIWJAAZIXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3.ClH/c19-16(14-7-3-1-4-8-14)13-15-9-5-2-6-11-18(15)12-10-17(20)21;/h1,3-4,7-8,15-16,19H,2,5-6,9-13H2,(H,20,21);1H.
What are the key properties of 3-[2-(2-hydroxy-2-phenylethyl)azepan-1-yl]propanoic acid;hydrochloride?
3-[2-(2-hydroxy-2-phenylethyl)azepan-1-yl]propanoic acid;hydrochloride has a molecular weight of 327.85 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-hydroxy-2-phenylethyl)azepan-1-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 119934761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).