(1R,2S)-2-[[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol

C25H23Br2NO — CID 101132622

IUPAC(1R,2S)-2-[[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol
SMILESC[C@@H]([C@H](O)c1ccccc1)N(C)Cc1ccc(C#Cc2cc(Br)cc(Br)c2)cc1
InChIInChI=1S/C25H23Br2NO/c1-18(25(29)22-6-4-3-5-7-22)28(2)17-20-11-8-19(9-12-20)10-13-21-14-23(26)16-24(27)15-21/h3-9,11-12,14-16,18,25,29H,17H2,1-2H3/t18-,25-/m0/s1
InChIKeyKSAFJTZDAFYJLX-BVZFJXPGSA-N
MW513.27 g/mol
LogP6.17
Rot. Bonds5

About (1R,2S)-2-[[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol

(1R,2S)-2-[[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol (PubChem CID 101132622) has the molecular formula C25H23Br2NO and a molecular weight of 513.27 g/mol. Its IUPAC name is (1R,2S)-2-[[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-[[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol
PubChem CID101132622
Molecular FormulaC25H23Br2NO
Molecular Weight513.27 g/mol
Exact Mass511.01
IUPAC Name(1R,2S)-2-[[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol
SMILESC[C@@H]([C@H](O)c1ccccc1)N(C)Cc1ccc(C#Cc2cc(Br)cc(Br)c2)cc1
InChIInChI=1S/C25H23Br2NO/c1-18(25(29)22-6-4-3-5-7-22)28(2)17-20-11-8-19(9-12-20)10-13-21-14-23(26)16-24(27)15-21/h3-9,11-12,14-16,18,25,29H,17H2,1-2H3/t18-,25-/m0/s1
InChIKeyKSAFJTZDAFYJLX-BVZFJXPGSA-N
XLogP6.17
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.27
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol?
The IUPAC name of (1R,2S)-2-[[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol (CID 101132622) is (1R,2S)-2-[[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol.
What is the SMILES notation for (1R,2S)-2-[[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol?
The canonical SMILES for (1R,2S)-2-[[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol is C[C@@H]([C@H](O)c1ccccc1)N(C)Cc1ccc(C#Cc2cc(Br)cc(Br)c2)cc1.
What is the InChIKey of (1R,2S)-2-[[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol?
The InChIKey is KSAFJTZDAFYJLX-BVZFJXPGSA-N. The full InChI is InChI=1S/C25H23Br2NO/c1-18(25(29)22-6-4-3-5-7-22)28(2)17-20-11-8-19(9-12-20)10-13-21-14-23(26)16-24(27)15-21/h3-9,11-12,14-16,18,25,29H,17H2,1-2H3/t18-,25-/m0/s1.
What are the key properties of (1R,2S)-2-[[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol?
(1R,2S)-2-[[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol has a molecular weight of 513.27 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-[[4-[2-(3,5-dibromophenyl)ethynyl]phenyl]methyl-methylamino]-1-phenylpropan-1-ol is sourced from PubChem (CID 101132622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).