1-[bis(2-hydroxyethyl)amino]-3-(2,4,6-tribromophenoxy)propan-2-ol;hydrochloride

C13H19Br3ClNO4 — CID 16807411

IUPAC1-[bis(2-hydroxyethyl)amino]-3-(2,4,6-tribromophenoxy)propan-2-ol;hydrochloride
SMILESCl.OCCN(CCO)CC(O)COc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C13H18Br3NO4.ClH/c14-9-5-11(15)13(12(16)6-9)21-8-10(20)7-17(1-3-18)2-4-19;/h5-6,10,18-20H,1-4,7-8H2;1H
InChIKeyQRJIBLKPSZBUFV-UHFFFAOYSA-N
MW528.46 g/mol
LogP2.42
Rot. Bonds9

About 1-[bis(2-hydroxyethyl)amino]-3-(2,4,6-tribromophenoxy)propan-2-ol;hydrochloride

1-[bis(2-hydroxyethyl)amino]-3-(2,4,6-tribromophenoxy)propan-2-ol;hydrochloride (PubChem CID 16807411) has the molecular formula C13H19Br3ClNO4 and a molecular weight of 528.46 g/mol. Its IUPAC name is 1-[bis(2-hydroxyethyl)amino]-3-(2,4,6-tribromophenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[bis(2-hydroxyethyl)amino]-3-(2,4,6-tribromophenoxy)propan-2-ol;hydrochloride
PubChem CID16807411
Molecular FormulaC13H19Br3ClNO4
Molecular Weight528.46 g/mol
Exact Mass524.86
IUPAC Name1-[bis(2-hydroxyethyl)amino]-3-(2,4,6-tribromophenoxy)propan-2-ol;hydrochloride
SMILESCl.OCCN(CCO)CC(O)COc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C13H18Br3NO4.ClH/c14-9-5-11(15)13(12(16)6-9)21-8-10(20)7-17(1-3-18)2-4-19;/h5-6,10,18-20H,1-4,7-8H2;1H
InChIKeyQRJIBLKPSZBUFV-UHFFFAOYSA-N
XLogP2.42
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.46
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[bis(2-hydroxyethyl)amino]-3-(3,4,5-tribromophenoxy)propan-2-ol
CID 21411252
1-[bis(2-hydroxyethyl)amino]-3-(2,6-dimethoxyphenoxy)propan-2-ol;hydrochloride
CID 16806866
1-[bis(2-hydroxyethyl)amino]-3-(2,4-dichlorophenoxy)propan-2-ol;hydrochloride
CID 16798589
1-[bis(2-hydroxyethyl)amino]-3-phenoxypropan-2-ol
CID 3721527
1-[bis(2-hydroxyethyl)amino]-3-(1-bromonaphthalen-2-yl)oxypropan-2-ol
CID 3525630
1-[bis(2-hydroxyethyl)amino]-3-(4-chloro-2-methylphenoxy)propan-2-ol;hydrochloride
CID 44828171
1-(propylamino)-3-(2,4,6-tribromophenoxy)propan-2-ol
CID 43166275
1-[benzyl(2-hydroxyethyl)amino]-3-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]propan-2-ol
CID 18884550
1-(2-aminophenoxy)-3-[bis(2-hydroxyethyl)amino]propan-2-ol
CID 61244457
1-[bis(2-hydroxyethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 3843080
1-[bis(2-hydroxyethyl)amino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
CID 44784256
1-[bis(2-hydroxyethyl)amino]-3-ethoxypropan-2-ol
CID 63932330

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-hydroxyethyl)amino]-3-(2,4,6-tribromophenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-[bis(2-hydroxyethyl)amino]-3-(2,4,6-tribromophenoxy)propan-2-ol;hydrochloride (CID 16807411) is 1-[bis(2-hydroxyethyl)amino]-3-(2,4,6-tribromophenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[bis(2-hydroxyethyl)amino]-3-(2,4,6-tribromophenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[bis(2-hydroxyethyl)amino]-3-(2,4,6-tribromophenoxy)propan-2-ol;hydrochloride is Cl.OCCN(CCO)CC(O)COc1c(Br)cc(Br)cc1Br.
What is the InChIKey of 1-[bis(2-hydroxyethyl)amino]-3-(2,4,6-tribromophenoxy)propan-2-ol;hydrochloride?
The InChIKey is QRJIBLKPSZBUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br3NO4.ClH/c14-9-5-11(15)13(12(16)6-9)21-8-10(20)7-17(1-3-18)2-4-19;/h5-6,10,18-20H,1-4,7-8H2;1H.
What are the key properties of 1-[bis(2-hydroxyethyl)amino]-3-(2,4,6-tribromophenoxy)propan-2-ol;hydrochloride?
1-[bis(2-hydroxyethyl)amino]-3-(2,4,6-tribromophenoxy)propan-2-ol;hydrochloride has a molecular weight of 528.46 g/mol, XLogP of 2.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-hydroxyethyl)amino]-3-(2,4,6-tribromophenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 16807411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).