1-[bis(2-hydroxyethyl)amino]-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol chloride

C17H29ClNO5- — CID 53347350

IUPAC1-[bis(2-hydroxyethyl)amino]-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol chloride
SMILESCCc1ccc(OCCOCC(O)CN(CCO)CCO)cc1.[Cl-]
InChIInChI=1S/C17H29NO5.ClH/c1-2-15-3-5-17(6-4-15)23-12-11-22-14-16(21)13-18(7-9-19)8-10-20;/h3-6,16,19-21H,2,7-14H2,1H3;1H/p-1
InChIKeyHJWAWOIBSHYKFP-UHFFFAOYSA-M
MW362.87 g/mol
LogP-2.70
Rot. Bonds13

About 1-[bis(2-hydroxyethyl)amino]-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol chloride

1-[bis(2-hydroxyethyl)amino]-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol chloride (PubChem CID 53347350) has the molecular formula C17H29ClNO5- and a molecular weight of 362.87 g/mol. Its IUPAC name is 1-[bis(2-hydroxyethyl)amino]-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol chloride.

Molecular Properties

Compound Name1-[bis(2-hydroxyethyl)amino]-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol chloride
PubChem CID53347350
Molecular FormulaC17H29ClNO5-
Molecular Weight362.87 g/mol
Exact Mass362.17
IUPAC Name1-[bis(2-hydroxyethyl)amino]-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol chloride
SMILESCCc1ccc(OCCOCC(O)CN(CCO)CCO)cc1.[Cl-]
InChIInChI=1S/C17H29NO5.ClH/c1-2-15-3-5-17(6-4-15)23-12-11-22-14-16(21)13-18(7-9-19)8-10-20;/h3-6,16,19-21H,2,7-14H2,1H3;1H/p-1
InChIKeyHJWAWOIBSHYKFP-UHFFFAOYSA-M
XLogP-2.70
TPSA82.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.87
LogP ≤ 5-2.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[2-hydroxyethyl(propyl)amino]-3-[(4-methoxyphenyl)methoxy]propan-2-ol
CID 95232031
1-[2-(4-ethylphenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol
CID 4106588
1-butoxy-3-[2-hydroxyethyl(propyl)amino]propan-2-ol
CID 107263779
1-ethyl-4-hexoxybenzene;2-[2-hydroxyethyl(propyl)amino]ethanol
CID 143268101
1-[bis(2-hydroxyethyl)amino]-3-ethoxypropan-2-ol
CID 63932330
[(2R)-butan-2-yl]-[(2S)-3-[2-(4-ethylphenoxy)ethoxy]-2-hydroxypropyl]azanium
CID 7165393
1-(tert-butylamino)-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol;hydrochloride
CID 12005829
1-[bis(2-hydroxyethyl)amino]-3-phenoxypropan-2-ol
CID 3721527
1-(4-aminophenoxy)-3-[butyl(2-hydroxyethyl)amino]propan-2-ol
CID 61444137
1-[2-(4-ethylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 16807098
(2R)-1-(cyclopentylamino)-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol;hydrochloride
CID 70674125
(2R,3R,4R,5R)-6-[2-(4-ethylphenoxy)ethyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
CID 122451727

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-hydroxyethyl)amino]-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol chloride?
The IUPAC name of 1-[bis(2-hydroxyethyl)amino]-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol chloride (CID 53347350) is 1-[bis(2-hydroxyethyl)amino]-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol chloride.
What is the SMILES notation for 1-[bis(2-hydroxyethyl)amino]-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol chloride?
The canonical SMILES for 1-[bis(2-hydroxyethyl)amino]-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol chloride is CCc1ccc(OCCOCC(O)CN(CCO)CCO)cc1.[Cl-].
What is the InChIKey of 1-[bis(2-hydroxyethyl)amino]-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol chloride?
The InChIKey is HJWAWOIBSHYKFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H29NO5.ClH/c1-2-15-3-5-17(6-4-15)23-12-11-22-14-16(21)13-18(7-9-19)8-10-20;/h3-6,16,19-21H,2,7-14H2,1H3;1H/p-1.
What are the key properties of 1-[bis(2-hydroxyethyl)amino]-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol chloride?
1-[bis(2-hydroxyethyl)amino]-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol chloride has a molecular weight of 362.87 g/mol, XLogP of -2.70, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-hydroxyethyl)amino]-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol chloride is sourced from PubChem (CID 53347350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).