2-[[3-amino-3-(4-bromo-2-chlorophenyl)propyl]-(2-hydroxyethyl)amino]ethanol

C13H20BrClN2O2 — CID 82778830

IUPAC2-[[3-amino-3-(4-bromo-2-chlorophenyl)propyl]-(2-hydroxyethyl)amino]ethanol
SMILESNC(CCN(CCO)CCO)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H20BrClN2O2/c14-10-1-2-11(12(15)9-10)13(16)3-4-17(5-7-18)6-8-19/h1-2,9,13,18-19H,3-8,16H2
InChIKeyUJQZOUCYRJMWPL-UHFFFAOYSA-N
MW351.67 g/mol
LogP1.78
Rot. Bonds8

About 2-[[3-amino-3-(4-bromo-2-chlorophenyl)propyl]-(2-hydroxyethyl)amino]ethanol

2-[[3-amino-3-(4-bromo-2-chlorophenyl)propyl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 82778830) has the molecular formula C13H20BrClN2O2 and a molecular weight of 351.67 g/mol. Its IUPAC name is 2-[[3-amino-3-(4-bromo-2-chlorophenyl)propyl]-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[3-amino-3-(4-bromo-2-chlorophenyl)propyl]-(2-hydroxyethyl)amino]ethanol
PubChem CID82778830
Molecular FormulaC13H20BrClN2O2
Molecular Weight351.67 g/mol
Exact Mass350.04
IUPAC Name2-[[3-amino-3-(4-bromo-2-chlorophenyl)propyl]-(2-hydroxyethyl)amino]ethanol
SMILESNC(CCN(CCO)CCO)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H20BrClN2O2/c14-10-1-2-11(12(15)9-10)13(16)3-4-17(5-7-18)6-8-19/h1-2,9,13,18-19H,3-8,16H2
InChIKeyUJQZOUCYRJMWPL-UHFFFAOYSA-N
XLogP1.78
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.67
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-(4-bromo-2-chlorophenyl)ethanol;hydrochloride
CID 155888152
2-[[3-(4-bromo-2-chlorophenyl)-3-(ethylamino)propyl]-propylamino]ethanol
CID 82775218
(1S)-1-(4-bromo-2-chlorophenyl)hexan-1-amine
CID 171223632
(1R)-1-(4-bromo-2-chlorophenyl)pentan-1-amine;hydrochloride
CID 171204059
3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol
CID 84711249
(3R)-3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol
CID 130740189
1-(4-bromo-2-chlorophenyl)-N'-(cyclopropylmethyl)-N'-methylpropane-1,3-diamine
CID 82779425
2-[[3-amino-3-(2-chlorophenyl)propyl]-ethylamino]ethanol
CID 62642938
1-(4-bromo-2-chlorophenyl)-N'-cyclopropyl-N'-propylpropane-1,3-diamine
CID 82780047
(3S)-3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol;hydrochloride
CID 171223578
1-(4-bromo-2-chlorophenyl)-N'-methyl-N'-(1-thiophen-2-ylethyl)propane-1,3-diamine
CID 82777674
(1S)-1-(4-bromo-2-chlorophenyl)-3-methylbut-3-en-1-amine
CID 131436877

Frequently Asked Questions

What is the IUPAC name of 2-[[3-amino-3-(4-bromo-2-chlorophenyl)propyl]-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[[3-amino-3-(4-bromo-2-chlorophenyl)propyl]-(2-hydroxyethyl)amino]ethanol (CID 82778830) is 2-[[3-amino-3-(4-bromo-2-chlorophenyl)propyl]-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[[3-amino-3-(4-bromo-2-chlorophenyl)propyl]-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[[3-amino-3-(4-bromo-2-chlorophenyl)propyl]-(2-hydroxyethyl)amino]ethanol is NC(CCN(CCO)CCO)c1ccc(Br)cc1Cl.
What is the InChIKey of 2-[[3-amino-3-(4-bromo-2-chlorophenyl)propyl]-(2-hydroxyethyl)amino]ethanol?
The InChIKey is UJQZOUCYRJMWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrClN2O2/c14-10-1-2-11(12(15)9-10)13(16)3-4-17(5-7-18)6-8-19/h1-2,9,13,18-19H,3-8,16H2.
What are the key properties of 2-[[3-amino-3-(4-bromo-2-chlorophenyl)propyl]-(2-hydroxyethyl)amino]ethanol?
2-[[3-amino-3-(4-bromo-2-chlorophenyl)propyl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 351.67 g/mol, XLogP of 1.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-amino-3-(4-bromo-2-chlorophenyl)propyl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 82778830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).