4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butan-2-ol

C12H18BrNO2 — CID 64911419

IUPAC4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butan-2-ol
SMILESCC(O)CCNCC(O)c1cccc(Br)c1
InChIInChI=1S/C12H18BrNO2/c1-9(15)5-6-14-8-12(16)10-3-2-4-11(13)7-10/h2-4,7,9,12,14-16H,5-6,8H2,1H3
InChIKeyYPCPPDWLRCMCIT-UHFFFAOYSA-N
MW288.19 g/mol
LogP1.84
Rot. Bonds6

About 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butan-2-ol

4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butan-2-ol (PubChem CID 64911419) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butan-2-ol.

Molecular Properties

Compound Name4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butan-2-ol
PubChem CID64911419
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butan-2-ol
SMILESCC(O)CCNCC(O)c1cccc(Br)c1
InChIInChI=1S/C12H18BrNO2/c1-9(15)5-6-14-8-12(16)10-3-2-4-11(13)7-10/h2-4,7,9,12,14-16H,5-6,8H2,1H3
InChIKeyYPCPPDWLRCMCIT-UHFFFAOYSA-N
XLogP1.84
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-2-(2-methylsulfonylethylamino)ethanol
CID 54935167
(2S)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butan-2-ol
CID 96784164
(1R)-1-(3-bromophenyl)-2-(methylamino)ethanol
CID 39247726
4-[2-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]phenol
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1-(3-bromophenyl)-2-(3-butoxypropylamino)ethanol
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1-(3-bromophenyl)-2-[[(1S)-1-phenylethyl]amino]ethanol
CID 63867516
1-(3-bromophenyl)-4-methylpentan-1-ol
CID 62608745
2-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-N-methylacetamide
CID 60901239
1-(3-bromophenyl)-2-(3-phenoxypropylamino)ethanol
CID 62380958
1-(3-bromophenyl)-2-(2-thiomorpholin-4-ylethylamino)ethanol
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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butan-2-ol?
The IUPAC name of 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butan-2-ol (CID 64911419) is 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butan-2-ol.
What is the SMILES notation for 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butan-2-ol?
The canonical SMILES for 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butan-2-ol is CC(O)CCNCC(O)c1cccc(Br)c1.
What is the InChIKey of 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butan-2-ol?
The InChIKey is YPCPPDWLRCMCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-9(15)5-6-14-8-12(16)10-3-2-4-11(13)7-10/h2-4,7,9,12,14-16H,5-6,8H2,1H3.
What are the key properties of 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butan-2-ol?
4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butan-2-ol has a molecular weight of 288.19 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butan-2-ol is sourced from PubChem (CID 64911419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).