1-[bis(2-hydroxyethyl)amino]-3-(4-bromophenoxy)propan-2-ol

C13H20BrNO4 — CID 3309980

IUPAC1-[bis(2-hydroxyethyl)amino]-3-(4-bromophenoxy)propan-2-ol
SMILESOCCN(CCO)CC(O)COc1ccc(Br)cc1
InChIInChI=1S/C13H20BrNO4/c14-11-1-3-13(4-2-11)19-10-12(18)9-15(5-7-16)6-8-17/h1-4,12,16-18H,5-10H2
InChIKeyMLTNPSHDLHBJLT-UHFFFAOYSA-N
MW334.21 g/mol
LogP0.48
Rot. Bonds9

About 1-[bis(2-hydroxyethyl)amino]-3-(4-bromophenoxy)propan-2-ol

1-[bis(2-hydroxyethyl)amino]-3-(4-bromophenoxy)propan-2-ol (PubChem CID 3309980) has the molecular formula C13H20BrNO4 and a molecular weight of 334.21 g/mol. Its IUPAC name is 1-[bis(2-hydroxyethyl)amino]-3-(4-bromophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[bis(2-hydroxyethyl)amino]-3-(4-bromophenoxy)propan-2-ol
PubChem CID3309980
Molecular FormulaC13H20BrNO4
Molecular Weight334.21 g/mol
Exact Mass333.06
IUPAC Name1-[bis(2-hydroxyethyl)amino]-3-(4-bromophenoxy)propan-2-ol
SMILESOCCN(CCO)CC(O)COc1ccc(Br)cc1
InChIInChI=1S/C13H20BrNO4/c14-11-1-3-13(4-2-11)19-10-12(18)9-15(5-7-16)6-8-17/h1-4,12,16-18H,5-10H2
InChIKeyMLTNPSHDLHBJLT-UHFFFAOYSA-N
XLogP0.48
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-(4-Bromophenoxy)ethyl)morpholine
CID 2053815
1-(Azepan-1-yl)-3-phenoxypropan-2-ol
CID 2841850
1-Phenoxy-3-pyrrolidin-1-yl-propan-2-ol
CID 269713
3-(4-Bromophenoxy)-1,2-propanediol
CID 113926
N-(2-(p-bromophenoxy)ethyl)pyrrolidine
CID 70657
2-(p-Bromophenoxy)ethanol
CID 99168
1-[Methyl(propan-2-yl)amino]-3-phenoxypropan-2-ol
CID 44307782
2-(4-bromophenoxy)-N,N-diethylethanamine
CID 423953
4-(3-(2-Bromophenoxy)propyl)morpholine
CID 2057833
1-Phenoxy-3-(piperidin-1-yl)propan-2-ol
CID 259475
1-[2-(4-Bromophenoxy)ethyl]piperidine
CID 867195
(2-(4-Bromophenoxy)ethyl)dimethylamine
CID 213877

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-hydroxyethyl)amino]-3-(4-bromophenoxy)propan-2-ol?
The IUPAC name of 1-[bis(2-hydroxyethyl)amino]-3-(4-bromophenoxy)propan-2-ol (CID 3309980) is 1-[bis(2-hydroxyethyl)amino]-3-(4-bromophenoxy)propan-2-ol.
What is the SMILES notation for 1-[bis(2-hydroxyethyl)amino]-3-(4-bromophenoxy)propan-2-ol?
The canonical SMILES for 1-[bis(2-hydroxyethyl)amino]-3-(4-bromophenoxy)propan-2-ol is OCCN(CCO)CC(O)COc1ccc(Br)cc1.
What is the InChIKey of 1-[bis(2-hydroxyethyl)amino]-3-(4-bromophenoxy)propan-2-ol?
The InChIKey is MLTNPSHDLHBJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO4/c14-11-1-3-13(4-2-11)19-10-12(18)9-15(5-7-16)6-8-17/h1-4,12,16-18H,5-10H2.
What are the key properties of 1-[bis(2-hydroxyethyl)amino]-3-(4-bromophenoxy)propan-2-ol?
1-[bis(2-hydroxyethyl)amino]-3-(4-bromophenoxy)propan-2-ol has a molecular weight of 334.21 g/mol, XLogP of 0.48, 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-(4-bromophenoxy)propan-2-ol is sourced from PubChem (CID 3309980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).