2-[2-[(1R,2S)-2-(benzylamino)-1-phenylpropoxy]ethoxy]ethanol

C20H27NO3 — CID 102206695

IUPAC2-[2-[(1R,2S)-2-(benzylamino)-1-phenylpropoxy]ethoxy]ethanol
SMILESC[C@H](NCc1ccccc1)[C@H](OCCOCCO)c1ccccc1
InChIInChI=1S/C20H27NO3/c1-17(21-16-18-8-4-2-5-9-18)20(19-10-6-3-7-11-19)24-15-14-23-13-12-22/h2-11,17,20-22H,12-16H2,1H3/t17-,20-/m0/s1
InChIKeyDQJJENVUDVGHMB-PXNSSMCTSA-N
MW329.44 g/mol
LogP2.93
Rot. Bonds11

About 2-[2-[(1R,2S)-2-(benzylamino)-1-phenylpropoxy]ethoxy]ethanol

2-[2-[(1R,2S)-2-(benzylamino)-1-phenylpropoxy]ethoxy]ethanol (PubChem CID 102206695) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-[2-[(1R,2S)-2-(benzylamino)-1-phenylpropoxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[(1R,2S)-2-(benzylamino)-1-phenylpropoxy]ethoxy]ethanol
PubChem CID102206695
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name2-[2-[(1R,2S)-2-(benzylamino)-1-phenylpropoxy]ethoxy]ethanol
SMILESC[C@H](NCc1ccccc1)[C@H](OCCOCCO)c1ccccc1
InChIInChI=1S/C20H27NO3/c1-17(21-16-18-8-4-2-5-9-18)20(19-10-6-3-7-11-19)24-15-14-23-13-12-22/h2-11,17,20-22H,12-16H2,1H3/t17-,20-/m0/s1
InChIKeyDQJJENVUDVGHMB-PXNSSMCTSA-N
XLogP2.93
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-methyl-1-phenylpropoxy)ethoxy]ethanol
CID 70556867
N-benzyl-1-phenoxy-1-phenylpropan-2-amine;hydrochloride
CID 117068240
1-(benzylamino)-2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 162513752
(2S,3S)-N-benzyl-3-methylpentan-2-amine
CID 28611874
(2R,3R)-N-benzyl-3-methylpentan-2-amine
CID 28611865
(2S,3R)-N-benzyl-3-methylpentan-2-amine
CID 28611871
(2R,3R)-N-benzyl-3-phenylbutan-2-amine
CID 101198951
2-[2-[2-(1-phenylbutoxy)ethoxy]ethoxy]ethanol
CID 139655568
(2S,3R)-3-(benzylamino)butane-1,2-diol
CID 130641208
2-[[(1R,2S)-1-methoxy-1-phenylpropan-2-yl]amino]ethanol
CID 7311097
cumene;2-(2-fluoroethoxy)ethanol
CID 142309026
2-[2-(benzylamino)ethoxy]ethanol;hydrochloride
CID 17155122

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,2S)-2-(benzylamino)-1-phenylpropoxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[(1R,2S)-2-(benzylamino)-1-phenylpropoxy]ethoxy]ethanol (CID 102206695) is 2-[2-[(1R,2S)-2-(benzylamino)-1-phenylpropoxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[(1R,2S)-2-(benzylamino)-1-phenylpropoxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[(1R,2S)-2-(benzylamino)-1-phenylpropoxy]ethoxy]ethanol is C[C@H](NCc1ccccc1)[C@H](OCCOCCO)c1ccccc1.
What is the InChIKey of 2-[2-[(1R,2S)-2-(benzylamino)-1-phenylpropoxy]ethoxy]ethanol?
The InChIKey is DQJJENVUDVGHMB-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H27NO3/c1-17(21-16-18-8-4-2-5-9-18)20(19-10-6-3-7-11-19)24-15-14-23-13-12-22/h2-11,17,20-22H,12-16H2,1H3/t17-,20-/m0/s1.
What are the key properties of 2-[2-[(1R,2S)-2-(benzylamino)-1-phenylpropoxy]ethoxy]ethanol?
2-[2-[(1R,2S)-2-(benzylamino)-1-phenylpropoxy]ethoxy]ethanol has a molecular weight of 329.44 g/mol, XLogP of 2.93, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R,2S)-2-(benzylamino)-1-phenylpropoxy]ethoxy]ethanol is sourced from PubChem (CID 102206695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).