(2S)-2-[[(2R)-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]butan-1-ol

C16H27NO4 — CID 25186198

IUPAC(2S)-2-[[(2R)-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]butan-1-ol
SMILESCC[C@@H](CO)NC[C@@H](O)COc1ccc(CCOC)cc1
InChIInChI=1S/C16H27NO4/c1-3-14(11-18)17-10-15(19)12-21-16-6-4-13(5-7-16)8-9-20-2/h4-7,14-15,17-19H,3,8-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyXLGJYMKLZDZQPJ-LSDHHAIUSA-N
MW297.40 g/mol
LogP0.98
Rot. Bonds11

About (2S)-2-[[(2R)-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]butan-1-ol

(2S)-2-[[(2R)-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]butan-1-ol (PubChem CID 25186198) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]butan-1-ol
PubChem CID25186198
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name(2S)-2-[[(2R)-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]butan-1-ol
SMILESCC[C@@H](CO)NC[C@@H](O)COc1ccc(CCOC)cc1
InChIInChI=1S/C16H27NO4/c1-3-14(11-18)17-10-15(19)12-21-16-6-4-13(5-7-16)8-9-20-2/h4-7,14-15,17-19H,3,8-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyXLGJYMKLZDZQPJ-LSDHHAIUSA-N
XLogP0.98
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2R)-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]butan-1-ol with MolForge

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Related Compounds

methanol;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 175047598
(2S)-2-[[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]amino]butan-1-ol
CID 41474772
1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol;methylboronic acid
CID 22295643
3-[4-(2-methoxyethyl)phenoxy]-2-(methylamino)propan-1-ol
CID 64807086
1-(4-methoxyphenoxy)-3-(pentan-3-ylamino)propan-2-ol
CID 60635112
3-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]-4-methoxybutan-1-ol
CID 106159851
2,3-dihydroxybutanedioic acid;bis((2R)-1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol)
CID 90661400
1-(2-deuteriopropan-2-ylamino)-3-[4-[2-(trideuteriomethoxy)ethyl]phenoxy]propan-2-ol
CID 25145318
1-(propan-2-ylamino)-3-[4-(2-propoxyethyl)phenoxy]propan-2-ol
CID 71336051
1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethyl)phenoxy]propan-2-ol
CID 59432716
2-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propane-1,3-diol
CID 65314255
1-[4-[2-(2-ethoxyethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 22056552

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]butan-1-ol?
The IUPAC name of (2S)-2-[[(2R)-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]butan-1-ol (CID 25186198) is (2S)-2-[[(2R)-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]butan-1-ol.
What is the SMILES notation for (2S)-2-[[(2R)-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]butan-1-ol?
The canonical SMILES for (2S)-2-[[(2R)-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]butan-1-ol is CC[C@@H](CO)NC[C@@H](O)COc1ccc(CCOC)cc1.
What is the InChIKey of (2S)-2-[[(2R)-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]butan-1-ol?
The InChIKey is XLGJYMKLZDZQPJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H27NO4/c1-3-14(11-18)17-10-15(19)12-21-16-6-4-13(5-7-16)8-9-20-2/h4-7,14-15,17-19H,3,8-12H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]butan-1-ol?
(2S)-2-[[(2R)-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]butan-1-ol has a molecular weight of 297.40 g/mol, XLogP of 0.98, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]butan-1-ol is sourced from PubChem (CID 25186198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).