2-[[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol;methanol

C19H26BrNO2 — CID 143010727

IUPAC2-[[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol;methanol
SMILESCO.OCCNCC[C@@H](Cc1ccccc1Br)c1ccccc1
InChIInChI=1S/C18H22BrNO.CH4O/c19-18-9-5-4-8-17(18)14-16(10-11-20-12-13-21)15-6-2-1-3-7-15;1-2/h1-9,16,20-21H,10-14H2;2H,1H3/t16-;/m0./s1
InChIKeyRWELHQGNDXFPPL-NTISSMGPSA-N
MW380.33 g/mol
LogP3.36
Rot. Bonds8

About 2-[[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol;methanol

2-[[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol;methanol (PubChem CID 143010727) has the molecular formula C19H26BrNO2 and a molecular weight of 380.33 g/mol. Its IUPAC name is 2-[[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol;methanol.

Molecular Properties

Compound Name2-[[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol;methanol
PubChem CID143010727
Molecular FormulaC19H26BrNO2
Molecular Weight380.33 g/mol
Exact Mass379.11
IUPAC Name2-[[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol;methanol
SMILESCO.OCCNCC[C@@H](Cc1ccccc1Br)c1ccccc1
InChIInChI=1S/C18H22BrNO.CH4O/c19-18-9-5-4-8-17(18)14-16(10-11-20-12-13-21)15-6-2-1-3-7-15;1-2/h1-9,16,20-21H,10-14H2;2H,1H3/t16-;/m0./s1
InChIKeyRWELHQGNDXFPPL-NTISSMGPSA-N
XLogP3.36
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 53.36
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

2-[[(3R)-4-(2-methylphenyl)-3-phenylbutyl]amino]ethanol
CID 143010811
2-[[(3R)-4-(2-fluorophenyl)-3-phenylbutyl]amino]ethanol
CID 142864952
2-[benzyl-[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol
CID 142864958
2-(2-bromophenyl)-N-methyl-1-phenylethanamine
CID 60820242
3-(2-bromophenyl)-2-(3-chlorophenyl)-N-propylpropan-1-amine
CID 79433426
4-(2-bromophenyl)-N-methyl-2-phenylbutan-1-amine
CID 81024067
1-bromo-2-[3-bromo-2-(4-methylphenyl)propyl]benzene
CID 79436524
3-(2-bromophenyl)-2-(4-chlorophenyl)-N-ethylpropan-1-amine
CID 79441626
2-(2-hydroxyethylamino)ethanol;[(1S)-1-phenylethyl]boronic acid
CID 121012623
2-(2-hydroxyethylamino)ethanol;2-phenylpropanoic acid
CID 160914011
3-(3-bromo-2-fluorophenyl)-N-methyl-2-phenylpropan-1-amine
CID 106647002
3-(2-bromophenyl)-2-(4-bromophenyl)-N-propan-2-ylpropan-1-amine
CID 79430471

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol;methanol?
The IUPAC name of 2-[[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol;methanol (CID 143010727) is 2-[[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol;methanol.
What is the SMILES notation for 2-[[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol;methanol?
The canonical SMILES for 2-[[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol;methanol is CO.OCCNCC[C@@H](Cc1ccccc1Br)c1ccccc1.
What is the InChIKey of 2-[[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol;methanol?
The InChIKey is RWELHQGNDXFPPL-NTISSMGPSA-N. The full InChI is InChI=1S/C18H22BrNO.CH4O/c19-18-9-5-4-8-17(18)14-16(10-11-20-12-13-21)15-6-2-1-3-7-15;1-2/h1-9,16,20-21H,10-14H2;2H,1H3/t16-;/m0./s1.
What are the key properties of 2-[[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol;methanol?
2-[[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol;methanol has a molecular weight of 380.33 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol;methanol is sourced from PubChem (CID 143010727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).