[(3R)-3-(5-bromo-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium

C22H31BrNO+ — CID 10140902

IUPAC[(3R)-3-(5-bromo-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium
SMILESCC(C)[N+](C)(CC[C@H](c1ccccc1)c1cc(Br)ccc1O)C(C)C
InChIInChI=1S/C22H30BrNO/c1-16(2)24(5,17(3)4)14-13-20(18-9-7-6-8-10-18)21-15-19(23)11-12-22(21)25/h6-12,15-17,20H,13-14H2,1-5H3/p+1/t20-/m1/s1
InChIKeyJPUXEIARZUXZRI-HXUWFJFHSA-O
MW405.40 g/mol
LogP5.94
Rot. Bonds7

About [(3R)-3-(5-bromo-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium

[(3R)-3-(5-bromo-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium (PubChem CID 10140902) has the molecular formula C22H31BrNO+ and a molecular weight of 405.40 g/mol. Its IUPAC name is [(3R)-3-(5-bromo-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium.

Molecular Properties

Compound Name[(3R)-3-(5-bromo-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium
PubChem CID10140902
Molecular FormulaC22H31BrNO+
Molecular Weight405.40 g/mol
Exact Mass404.16
IUPAC Name[(3R)-3-(5-bromo-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium
SMILESCC(C)[N+](C)(CC[C@H](c1ccccc1)c1cc(Br)ccc1O)C(C)C
InChIInChI=1S/C22H30BrNO/c1-16(2)24(5,17(3)4)14-13-20(18-9-7-6-8-10-18)21-15-19(23)11-12-22(21)25/h6-12,15-17,20H,13-14H2,1-5H3/p+1/t20-/m1/s1
InChIKeyJPUXEIARZUXZRI-HXUWFJFHSA-O
XLogP5.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.40
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium
CID 10203666
[(3R)-3-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-phenylpropyl]-methyl-di(propan-2-yl)azanium
CID 10116329
1-bromoethyl-[(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-propan-2-ylazanium
CID 163771935
[(3S)-3-(2-hydroxy-3-methylphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium
CID 20774440
3-(5-bromo-2-hydroxyphenyl)-N-tert-butyl-3-phenylpropanamide
CID 2925351
(3S)-3-(5-bromo-2-hydroxyphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 1314551
(3R)-3-(5-bromo-2-hydroxyphenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 1314550
2-(5-bromo-2-hydroxyphenyl)-2-phenylacetaldehyde
CID 159871712
2-[(1S)-3-hydroxy-1-phenylpropyl]-4-methylphenol
CID 16754102
4-bromo-2-[1-(N-methylanilino)ethyl]phenol
CID 82974570
(3S)-3-(5-bromo-2-hydroxyphenyl)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 1331148
2-[3-[[3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]-propan-2-ylamino]-1-phenylpropyl]-4-methylphenol
CID 10074968

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(5-bromo-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium?
The IUPAC name of [(3R)-3-(5-bromo-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium (CID 10140902) is [(3R)-3-(5-bromo-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium.
What is the SMILES notation for [(3R)-3-(5-bromo-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium?
The canonical SMILES for [(3R)-3-(5-bromo-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium is CC(C)[N+](C)(CC[C@H](c1ccccc1)c1cc(Br)ccc1O)C(C)C.
What is the InChIKey of [(3R)-3-(5-bromo-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium?
The InChIKey is JPUXEIARZUXZRI-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H30BrNO/c1-16(2)24(5,17(3)4)14-13-20(18-9-7-6-8-10-18)21-15-19(23)11-12-22(21)25/h6-12,15-17,20H,13-14H2,1-5H3/p+1/t20-/m1/s1.
What are the key properties of [(3R)-3-(5-bromo-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium?
[(3R)-3-(5-bromo-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium has a molecular weight of 405.40 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(5-bromo-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium is sourced from PubChem (CID 10140902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).