(2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-prop-2-enylphenoxy)propan-2-ol

C16H25NO4 — CID 2046985

IUPAC(2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccccc1OC[C@@H](O)CN(CCO)CCO
InChIInChI=1S/C16H25NO4/c1-2-5-14-6-3-4-7-16(14)21-13-15(20)12-17(8-10-18)9-11-19/h2-4,6-7,15,18-20H,1,5,8-13H2/t15-/m0/s1
InChIKeyDHFQXTWQKGQTSU-HNNXBMFYSA-N
MW295.38 g/mol
LogP0.44
Rot. Bonds11

About (2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-prop-2-enylphenoxy)propan-2-ol

(2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-prop-2-enylphenoxy)propan-2-ol (PubChem CID 2046985) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is (2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-prop-2-enylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-prop-2-enylphenoxy)propan-2-ol
PubChem CID2046985
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name(2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccccc1OC[C@@H](O)CN(CCO)CCO
InChIInChI=1S/C16H25NO4/c1-2-5-14-6-3-4-7-16(14)21-13-15(20)12-17(8-10-18)9-11-19/h2-4,6-7,15,18-20H,1,5,8-13H2/t15-/m0/s1
InChIKeyDHFQXTWQKGQTSU-HNNXBMFYSA-N
XLogP0.44
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(dicyclohexylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 22330841
1-[bis(2-hydroxyethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 3843080
1-(2-aminophenoxy)-3-[bis(2-hydroxyethyl)amino]propan-2-ol
CID 61244457
[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-dimethyl-propan-2-ylazanium
CID 6543364
1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 4619097
1-[bis(2-hydroxyethyl)amino]-3-phenoxypropan-2-ol
CID 3721527
1-[2-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]phenyl]ethanone
CID 16807424
(2S)-1-[butyl(2-hydroxyethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 95231993
propane-1,2,3-triol;1-prop-2-enyl-2-(2-prop-2-enylphenoxy)benzene
CID 70576307
1-(2-prop-2-enylphenoxy)-3-pyridin-2-ylsulfanylpropan-2-ol
CID 43859409
1-[bis(2-hydroxyethyl)amino]-3-(2,6-dimethoxyphenoxy)propan-2-ol;hydrochloride
CID 16806866
1-[bis(2-hydroxyethyl)amino]-3-(1-bromonaphthalen-2-yl)oxypropan-2-ol
CID 3525630

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-prop-2-enylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-prop-2-enylphenoxy)propan-2-ol (CID 2046985) is (2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-prop-2-enylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-prop-2-enylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-prop-2-enylphenoxy)propan-2-ol is C=CCc1ccccc1OC[C@@H](O)CN(CCO)CCO.
What is the InChIKey of (2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-prop-2-enylphenoxy)propan-2-ol?
The InChIKey is DHFQXTWQKGQTSU-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-2-5-14-6-3-4-7-16(14)21-13-15(20)12-17(8-10-18)9-11-19/h2-4,6-7,15,18-20H,1,5,8-13H2/t15-/m0/s1.
What are the key properties of (2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-prop-2-enylphenoxy)propan-2-ol?
(2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-prop-2-enylphenoxy)propan-2-ol has a molecular weight of 295.38 g/mol, XLogP of 0.44, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-prop-2-enylphenoxy)propan-2-ol is sourced from PubChem (CID 2046985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).