1-[3-[(1R)-1-aminoethyl]phenoxy]-3-propan-2-yloxypropan-2-ol

C14H23NO3 — CID 78955931

IUPAC1-[3-[(1R)-1-aminoethyl]phenoxy]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)COc1cccc([C@@H](C)N)c1
InChIInChI=1S/C14H23NO3/c1-10(2)17-8-13(16)9-18-14-6-4-5-12(7-14)11(3)15/h4-7,10-11,13,16H,8-9,15H2,1-3H3/t11-,13?/m1/s1
InChIKeyGLMPYRGTCHLQOE-JTDNENJMSA-N
MW253.34 g/mol
LogP1.87
Rot. Bonds7

About 1-[3-[(1R)-1-aminoethyl]phenoxy]-3-propan-2-yloxypropan-2-ol

1-[3-[(1R)-1-aminoethyl]phenoxy]-3-propan-2-yloxypropan-2-ol (PubChem CID 78955931) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 1-[3-[(1R)-1-aminoethyl]phenoxy]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[3-[(1R)-1-aminoethyl]phenoxy]-3-propan-2-yloxypropan-2-ol
PubChem CID78955931
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name1-[3-[(1R)-1-aminoethyl]phenoxy]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)COc1cccc([C@@H](C)N)c1
InChIInChI=1S/C14H23NO3/c1-10(2)17-8-13(16)9-18-14-6-4-5-12(7-14)11(3)15/h4-7,10-11,13,16H,8-9,15H2,1-3H3/t11-,13?/m1/s1
InChIKeyGLMPYRGTCHLQOE-JTDNENJMSA-N
XLogP1.87
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(1-aminoethyl)phenoxy]-3-methoxypropan-2-ol
CID 63930638
1-[4-[(1S)-1-aminoethyl]phenoxy]-3-propan-2-yloxypropan-2-ol
CID 63988221
2-[3-(1-aminoethyl)phenoxy]-1-(3-methoxyphenyl)ethanol
CID 81134404
3-[3-(1-aminoethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63900607
1-[3-(2,2-difluoroethoxy)phenyl]ethanamine;hydrochloride
CID 131801467
3-[3-[(1S)-1-hydroxyethyl]phenoxy]propane-1,2-diol
CID 82849501
(2S)-1-amino-3-[3-(difluoromethyl)phenoxy]propan-2-ol
CID 142633969
(1S)-1-[3-(2-fluoroethoxy)phenyl]ethanamine
CID 80698499
(1S)-1-[3-(3-methylbutoxy)phenyl]ethanamine
CID 30071838
1-[3-(4-methoxybutoxy)phenyl]ethanamine
CID 104646853
(1R)-1-[3-(4-methoxybutoxy)phenyl]ethanamine
CID 104647096
2-[2-[3-[(1S)-1-aminoethyl]phenoxy]ethoxy]ethanol
CID 63367420

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R)-1-aminoethyl]phenoxy]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-[3-[(1R)-1-aminoethyl]phenoxy]-3-propan-2-yloxypropan-2-ol (CID 78955931) is 1-[3-[(1R)-1-aminoethyl]phenoxy]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-[3-[(1R)-1-aminoethyl]phenoxy]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-[3-[(1R)-1-aminoethyl]phenoxy]-3-propan-2-yloxypropan-2-ol is CC(C)OCC(O)COc1cccc([C@@H](C)N)c1.
What is the InChIKey of 1-[3-[(1R)-1-aminoethyl]phenoxy]-3-propan-2-yloxypropan-2-ol?
The InChIKey is GLMPYRGTCHLQOE-JTDNENJMSA-N. The full InChI is InChI=1S/C14H23NO3/c1-10(2)17-8-13(16)9-18-14-6-4-5-12(7-14)11(3)15/h4-7,10-11,13,16H,8-9,15H2,1-3H3/t11-,13?/m1/s1.
What are the key properties of 1-[3-[(1R)-1-aminoethyl]phenoxy]-3-propan-2-yloxypropan-2-ol?
1-[3-[(1R)-1-aminoethyl]phenoxy]-3-propan-2-yloxypropan-2-ol has a molecular weight of 253.34 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R)-1-aminoethyl]phenoxy]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 78955931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).