3-[[3-[(2S)-3-amino-2-hydroxypropyl]phenoxy]methyl]hexan-3-ol

C16H27NO3 — CID 168838032

IUPAC3-[[3-[(2S)-3-amino-2-hydroxypropyl]phenoxy]methyl]hexan-3-ol
SMILESCCCC(O)(CC)COc1cccc(C[C@H](O)CN)c1
InChIInChI=1S/C16H27NO3/c1-3-8-16(19,4-2)12-20-15-7-5-6-13(10-15)9-14(18)11-17/h5-7,10,14,18-19H,3-4,8-9,11-12,17H2,1-2H3/t14-,16?/m0/s1
InChIKeySDJUWZVBPYFFCC-LBAUFKAWSA-N
MW281.40 g/mol
LogP1.87
Rot. Bonds9

About 3-[[3-[(2S)-3-amino-2-hydroxypropyl]phenoxy]methyl]hexan-3-ol

3-[[3-[(2S)-3-amino-2-hydroxypropyl]phenoxy]methyl]hexan-3-ol (PubChem CID 168838032) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 3-[[3-[(2S)-3-amino-2-hydroxypropyl]phenoxy]methyl]hexan-3-ol.

Molecular Properties

Compound Name3-[[3-[(2S)-3-amino-2-hydroxypropyl]phenoxy]methyl]hexan-3-ol
PubChem CID168838032
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name3-[[3-[(2S)-3-amino-2-hydroxypropyl]phenoxy]methyl]hexan-3-ol
SMILESCCCC(O)(CC)COc1cccc(C[C@H](O)CN)c1
InChIInChI=1S/C16H27NO3/c1-3-8-16(19,4-2)12-20-15-7-5-6-13(10-15)9-14(18)11-17/h5-7,10,14,18-19H,3-4,8-9,11-12,17H2,1-2H3/t14-,16?/m0/s1
InChIKeySDJUWZVBPYFFCC-LBAUFKAWSA-N
XLogP1.87
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-[(2S)-2,3-diaminopropyl]phenoxy]methyl]heptan-4-ol
CID 135181161
1-amino-3-[3-(2-ethylbutoxy)phenyl]propan-2-ol
CID 67316817
4-[[3-(1-hydroxybutyl)phenoxy]methyl]heptan-4-ol
CID 69097318
3-[[3-(1-hydroxyethyl)phenoxy]methyl]pentan-3-ol
CID 114494412
3-[[3-[(1R)-1-hydroxybutyl]phenoxy]methyl]pentan-3-ol
CID 69097533
(2S)-1-[3-(fluoromethoxy)phenyl]pentan-2-ol
CID 71163703
1-amino-4-(3-ethoxyphenyl)butan-2-ol
CID 112517753
1-[[3-[(2R)-butan-2-yl]oxyphenoxy]methyl]cycloheptan-1-ol;1-[[3-[(2R)-butan-2-yl]oxyphenoxy]methyl]cyclohexan-1-ol;1-[[3-[(2R)-butan-2-yl]oxyphenoxy]methyl]cyclopentan-1-ol;1-[[3-[(2R)-2-hydroxybutyl]phenoxy]methyl]cycloheptan-1-ol;1-[[3-[(2R)-2-hydroxybutyl]phenoxy]methyl]cyclohexan-1-ol;1-[[3-[(1R)-1-hydroxybutyl]phenoxy]methyl]cyclopentan-1-ol;4-[[3-[(1S)-1-hydroxybutyl]phenoxy]methyl]heptan-4-ol;4-[[3-[(1R)-1-hydroxybutyl]phenoxy]methyl]heptan-4-ol;3-[[3-[(1S)-1-hydroxybutyl]phenoxy]methyl]pentan-3-ol;3-[[3-[(1R)-1-hydroxybutyl]phenoxy]methyl]pentan-3-ol
CID 161266797
(2S)-1-[3-(2-propylpentoxy)phenyl]butan-2-ol
CID 69097361
1-(3-methoxyphenyl)pentan-2-ol
CID 61261615
3-[3-(2-methyl-2-propylpentoxy)phenyl]propan-1-amine
CID 143785905
1-[[3-[3-(aminomethyl)phenoxy]-2-hydroxypropyl]-ethylamino]-2-methylpropan-2-ol
CID 79380270

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2S)-3-amino-2-hydroxypropyl]phenoxy]methyl]hexan-3-ol?
The IUPAC name of 3-[[3-[(2S)-3-amino-2-hydroxypropyl]phenoxy]methyl]hexan-3-ol (CID 168838032) is 3-[[3-[(2S)-3-amino-2-hydroxypropyl]phenoxy]methyl]hexan-3-ol.
What is the SMILES notation for 3-[[3-[(2S)-3-amino-2-hydroxypropyl]phenoxy]methyl]hexan-3-ol?
The canonical SMILES for 3-[[3-[(2S)-3-amino-2-hydroxypropyl]phenoxy]methyl]hexan-3-ol is CCCC(O)(CC)COc1cccc(C[C@H](O)CN)c1.
What is the InChIKey of 3-[[3-[(2S)-3-amino-2-hydroxypropyl]phenoxy]methyl]hexan-3-ol?
The InChIKey is SDJUWZVBPYFFCC-LBAUFKAWSA-N. The full InChI is InChI=1S/C16H27NO3/c1-3-8-16(19,4-2)12-20-15-7-5-6-13(10-15)9-14(18)11-17/h5-7,10,14,18-19H,3-4,8-9,11-12,17H2,1-2H3/t14-,16?/m0/s1.
What are the key properties of 3-[[3-[(2S)-3-amino-2-hydroxypropyl]phenoxy]methyl]hexan-3-ol?
3-[[3-[(2S)-3-amino-2-hydroxypropyl]phenoxy]methyl]hexan-3-ol has a molecular weight of 281.40 g/mol, XLogP of 1.87, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2S)-3-amino-2-hydroxypropyl]phenoxy]methyl]hexan-3-ol is sourced from PubChem (CID 168838032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).