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

C25H28BrNO — CID 142864958

IUPAC2-[benzyl-[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol
SMILESOCCN(CC[C@@H](Cc1ccccc1Br)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H28BrNO/c26-25-14-8-7-13-24(25)19-23(22-11-5-2-6-12-22)15-16-27(17-18-28)20-21-9-3-1-4-10-21/h1-14,23,28H,15-20H2/t23-/m0/s1
InChIKeyCZNACFHNMHDSST-QHCPKHFHSA-N
MW438.41 g/mol
LogP5.66
Rot. Bonds10

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

2-[benzyl-[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol (PubChem CID 142864958) has the molecular formula C25H28BrNO and a molecular weight of 438.41 g/mol. Its IUPAC name is 2-[benzyl-[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol.

Molecular Properties

Compound Name2-[benzyl-[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol
PubChem CID142864958
Molecular FormulaC25H28BrNO
Molecular Weight438.41 g/mol
Exact Mass437.14
IUPAC Name2-[benzyl-[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol
SMILESOCCN(CC[C@@H](Cc1ccccc1Br)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H28BrNO/c26-25-14-8-7-13-24(25)19-23(22-11-5-2-6-12-22)15-16-27(17-18-28)20-21-9-3-1-4-10-21/h1-14,23,28H,15-20H2/t23-/m0/s1
InChIKeyCZNACFHNMHDSST-QHCPKHFHSA-N
XLogP5.66
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.41
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol?
The IUPAC name of 2-[benzyl-[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol (CID 142864958) is 2-[benzyl-[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol.
What is the SMILES notation for 2-[benzyl-[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol?
The canonical SMILES for 2-[benzyl-[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol is OCCN(CC[C@@H](Cc1ccccc1Br)c1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-[benzyl-[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol?
The InChIKey is CZNACFHNMHDSST-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H28BrNO/c26-25-14-8-7-13-24(25)19-23(22-11-5-2-6-12-22)15-16-27(17-18-28)20-21-9-3-1-4-10-21/h1-14,23,28H,15-20H2/t23-/m0/s1.
What are the key properties of 2-[benzyl-[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol?
2-[benzyl-[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol has a molecular weight of 438.41 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(3R)-4-(2-bromophenyl)-3-phenylbutyl]amino]ethanol is sourced from PubChem (CID 142864958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).