1-[bis(2-hydroxyethyl)amino]-3-(3,4,5-tribromophenoxy)propan-2-ol

C13H18Br3NO4 — CID 21411252

IUPAC1-[bis(2-hydroxyethyl)amino]-3-(3,4,5-tribromophenoxy)propan-2-ol
SMILESOCCN(CCO)CC(O)COc1cc(Br)c(Br)c(Br)c1
InChIInChI=1S/C13H18Br3NO4/c14-11-5-10(6-12(15)13(11)16)21-8-9(20)7-17(1-3-18)2-4-19/h5-6,9,18-20H,1-4,7-8H2
InChIKeyPVURCEWJFKBQAZ-UHFFFAOYSA-N
MW492.00 g/mol
LogP2.00
Rot. Bonds9

About 1-[bis(2-hydroxyethyl)amino]-3-(3,4,5-tribromophenoxy)propan-2-ol

1-[bis(2-hydroxyethyl)amino]-3-(3,4,5-tribromophenoxy)propan-2-ol (PubChem CID 21411252) has the molecular formula C13H18Br3NO4 and a molecular weight of 492.00 g/mol. Its IUPAC name is 1-[bis(2-hydroxyethyl)amino]-3-(3,4,5-tribromophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[bis(2-hydroxyethyl)amino]-3-(3,4,5-tribromophenoxy)propan-2-ol
PubChem CID21411252
Molecular FormulaC13H18Br3NO4
Molecular Weight492.00 g/mol
Exact Mass488.88
IUPAC Name1-[bis(2-hydroxyethyl)amino]-3-(3,4,5-tribromophenoxy)propan-2-ol
SMILESOCCN(CCO)CC(O)COc1cc(Br)c(Br)c(Br)c1
InChIInChI=1S/C13H18Br3NO4/c14-11-5-10(6-12(15)13(11)16)21-8-9(20)7-17(1-3-18)2-4-19/h5-6,9,18-20H,1-4,7-8H2
InChIKeyPVURCEWJFKBQAZ-UHFFFAOYSA-N
XLogP2.00
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[bis(2-hydroxyethyl)amino]-3-(2,4,6-tribromophenoxy)propan-2-ol;hydrochloride
CID 16807411
1-[bis(2-hydroxyethyl)amino]-3-phenoxypropan-2-ol
CID 3721527
1-[bis(2-hydroxyethyl)amino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
CID 44784256
1-[bis(2-hydroxyethyl)amino]-3-(1-bromonaphthalen-2-yl)oxypropan-2-ol
CID 3525630
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-(4-aminophenoxy)-3-[butyl(2-hydroxyethyl)amino]propan-2-ol
CID 61444137
(2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol
CID 7998050
1-[bis(2-hydroxyethyl)amino]-3-(4-chloro-2-methylphenoxy)propan-2-ol;hydrochloride
CID 44828171
1-[benzyl(2-hydroxyethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 21237741
(2R)-1-(4-bromophenoxy)-3-(dibutylamino)propan-2-ol
CID 2520136
1-(2-aminophenoxy)-3-[bis(2-hydroxyethyl)amino]propan-2-ol
CID 61244457

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-hydroxyethyl)amino]-3-(3,4,5-tribromophenoxy)propan-2-ol?
The IUPAC name of 1-[bis(2-hydroxyethyl)amino]-3-(3,4,5-tribromophenoxy)propan-2-ol (CID 21411252) is 1-[bis(2-hydroxyethyl)amino]-3-(3,4,5-tribromophenoxy)propan-2-ol.
What is the SMILES notation for 1-[bis(2-hydroxyethyl)amino]-3-(3,4,5-tribromophenoxy)propan-2-ol?
The canonical SMILES for 1-[bis(2-hydroxyethyl)amino]-3-(3,4,5-tribromophenoxy)propan-2-ol is OCCN(CCO)CC(O)COc1cc(Br)c(Br)c(Br)c1.
What is the InChIKey of 1-[bis(2-hydroxyethyl)amino]-3-(3,4,5-tribromophenoxy)propan-2-ol?
The InChIKey is PVURCEWJFKBQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br3NO4/c14-11-5-10(6-12(15)13(11)16)21-8-9(20)7-17(1-3-18)2-4-19/h5-6,9,18-20H,1-4,7-8H2.
What are the key properties of 1-[bis(2-hydroxyethyl)amino]-3-(3,4,5-tribromophenoxy)propan-2-ol?
1-[bis(2-hydroxyethyl)amino]-3-(3,4,5-tribromophenoxy)propan-2-ol has a molecular weight of 492.00 g/mol, XLogP of 2.00, 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-(3,4,5-tribromophenoxy)propan-2-ol is sourced from PubChem (CID 21411252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).