(2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol

C13H21NO3 — CID 93481255

IUPAC(2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NC[C@H](O)COc1ccc(CO)cc1
InChIInChI=1S/C13H21NO3/c1-10(2)14-7-12(16)9-17-13-5-3-11(8-15)4-6-13/h3-6,10,12,14-16H,7-9H2,1-2H3/t12-/m0/s1
InChIKeyXWWMQUXRXOEXDS-LBPRGKRZSA-N
MW239.31 g/mol
LogP0.92
Rot. Bonds7

About (2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol

(2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 93481255) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
PubChem CID93481255
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NC[C@H](O)COc1ccc(CO)cc1
InChIInChI=1S/C13H21NO3/c1-10(2)14-7-12(16)9-17-13-5-3-11(8-15)4-6-13/h3-6,10,12,14-16H,7-9H2,1-2H3/t12-/m0/s1
InChIKeyXWWMQUXRXOEXDS-LBPRGKRZSA-N
XLogP0.92
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
1-(4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 16812220
1-[4-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 155667891
(2R)-1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 91927663
1-(4-butylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 10587787
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol;ethanol
CID 70528605
methanol;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 175047598
1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethyl)phenoxy]propan-2-ol
CID 59432716
1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride
CID 46863817
methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate
CID 25271656

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of (2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol (CID 93481255) is (2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for (2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol is CC(C)NC[C@H](O)COc1ccc(CO)cc1.
What is the InChIKey of (2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is XWWMQUXRXOEXDS-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21NO3/c1-10(2)14-7-12(16)9-17-13-5-3-11(8-15)4-6-13/h3-6,10,12,14-16H,7-9H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol?
(2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 239.31 g/mol, XLogP of 0.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 93481255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).