2-[2-[(2-hydroxy-2-phenylethyl)-methylamino]ethyl]hexanoic acid;dihydrochloride

C17H29Cl2NO3 — CID 142749473

IUPAC2-[2-[(2-hydroxy-2-phenylethyl)-methylamino]ethyl]hexanoic acid;dihydrochloride
SMILESCCCCC(CCN(C)CC(O)c1ccccc1)C(=O)O.Cl.Cl
InChIInChI=1S/C17H27NO3.2ClH/c1-3-4-8-15(17(20)21)11-12-18(2)13-16(19)14-9-6-5-7-10-14;;/h5-7,9-10,15-16,19H,3-4,8,11-13H2,1-2H3,(H,20,21);2*1H
InChIKeyJYJHNQMGYCOKTQ-UHFFFAOYSA-N
MW366.33 g/mol
LogP3.78
Rot. Bonds10

About 2-[2-[(2-hydroxy-2-phenylethyl)-methylamino]ethyl]hexanoic acid;dihydrochloride

2-[2-[(2-hydroxy-2-phenylethyl)-methylamino]ethyl]hexanoic acid;dihydrochloride (PubChem CID 142749473) has the molecular formula C17H29Cl2NO3 and a molecular weight of 366.33 g/mol. Its IUPAC name is 2-[2-[(2-hydroxy-2-phenylethyl)-methylamino]ethyl]hexanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-[2-[(2-hydroxy-2-phenylethyl)-methylamino]ethyl]hexanoic acid;dihydrochloride
PubChem CID142749473
Molecular FormulaC17H29Cl2NO3
Molecular Weight366.33 g/mol
Exact Mass365.15
IUPAC Name2-[2-[(2-hydroxy-2-phenylethyl)-methylamino]ethyl]hexanoic acid;dihydrochloride
SMILESCCCCC(CCN(C)CC(O)c1ccccc1)C(=O)O.Cl.Cl
InChIInChI=1S/C17H27NO3.2ClH/c1-3-4-8-15(17(20)21)11-12-18(2)13-16(19)14-9-6-5-7-10-14;;/h5-7,9-10,15-16,19H,3-4,8,11-13H2,1-2H3,(H,20,21);2*1H
InChIKeyJYJHNQMGYCOKTQ-UHFFFAOYSA-N
XLogP3.78
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-phenylpentan-1-ol
CID 6992754
2-[2-[carboxymethyl(methyl)amino]ethyl]hexanoic acid
CID 142749103
3-[methyl(2-methylpropyl)amino]-1-phenylpropan-1-ol
CID 62613916
N-tert-butyl-2-[[(2R)-2-hydroxy-2-phenylethyl]-methylamino]acetamide
CID 34900161
1-(4-tert-butylphenyl)-2-[methyl(pentyl)amino]ethanol
CID 63472288
CID 87702087
CID 87702087
(1S)-2-[methyl-[(2S)-2-phenylpropyl]amino]-1-phenylethanol
CID 40768444
2-ethylhexanoic acid;toluene
CID 67379128
(1R)-1-phenyloctan-1-ol
CID 12794259
2-(2-phenoxyethyl)hexanoic acid
CID 154500059
2-decyl-16-[decyl(methyl)amino]hexadecanoic acid
CID 87389190
3-[2,2-diphenylethyl(methyl)amino]propanoic acid
CID 107292983

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-hydroxy-2-phenylethyl)-methylamino]ethyl]hexanoic acid;dihydrochloride?
The IUPAC name of 2-[2-[(2-hydroxy-2-phenylethyl)-methylamino]ethyl]hexanoic acid;dihydrochloride (CID 142749473) is 2-[2-[(2-hydroxy-2-phenylethyl)-methylamino]ethyl]hexanoic acid;dihydrochloride.
What is the SMILES notation for 2-[2-[(2-hydroxy-2-phenylethyl)-methylamino]ethyl]hexanoic acid;dihydrochloride?
The canonical SMILES for 2-[2-[(2-hydroxy-2-phenylethyl)-methylamino]ethyl]hexanoic acid;dihydrochloride is CCCCC(CCN(C)CC(O)c1ccccc1)C(=O)O.Cl.Cl.
What is the InChIKey of 2-[2-[(2-hydroxy-2-phenylethyl)-methylamino]ethyl]hexanoic acid;dihydrochloride?
The InChIKey is JYJHNQMGYCOKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3.2ClH/c1-3-4-8-15(17(20)21)11-12-18(2)13-16(19)14-9-6-5-7-10-14;;/h5-7,9-10,15-16,19H,3-4,8,11-13H2,1-2H3,(H,20,21);2*1H.
What are the key properties of 2-[2-[(2-hydroxy-2-phenylethyl)-methylamino]ethyl]hexanoic acid;dihydrochloride?
2-[2-[(2-hydroxy-2-phenylethyl)-methylamino]ethyl]hexanoic acid;dihydrochloride has a molecular weight of 366.33 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-hydroxy-2-phenylethyl)-methylamino]ethyl]hexanoic acid;dihydrochloride is sourced from PubChem (CID 142749473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).