1-bromoethyl-[(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-propan-2-ylazanium

C21H28BrClNO+ — CID 163771935

IUPAC1-bromoethyl-[(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-propan-2-ylazanium
SMILESCC(C)[N+](C)(CC[C@H](c1ccccc1)c1cc(Cl)ccc1O)C(C)Br
InChIInChI=1S/C21H27BrClNO/c1-15(2)24(4,16(3)22)13-12-19(17-8-6-5-7-9-17)20-14-18(23)10-11-21(20)25/h5-11,14-16,19H,12-13H2,1-4H3/p+1/t16?,19-,24?/m1/s1
InChIKeyMHEDVUYGMWKNEJ-HTQWRTEZSA-O
MW425.82 g/mol
LogP6.16
Rot. Bonds7

About 1-bromoethyl-[(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-propan-2-ylazanium

1-bromoethyl-[(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-propan-2-ylazanium (PubChem CID 163771935) has the molecular formula C21H28BrClNO+ and a molecular weight of 425.82 g/mol. Its IUPAC name is 1-bromoethyl-[(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-propan-2-ylazanium.

Molecular Properties

Compound Name1-bromoethyl-[(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-propan-2-ylazanium
PubChem CID163771935
Molecular FormulaC21H28BrClNO+
Molecular Weight425.82 g/mol
Exact Mass424.10
IUPAC Name1-bromoethyl-[(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-propan-2-ylazanium
SMILESCC(C)[N+](C)(CC[C@H](c1ccccc1)c1cc(Cl)ccc1O)C(C)Br
InChIInChI=1S/C21H27BrClNO/c1-15(2)24(4,16(3)22)13-12-19(17-8-6-5-7-9-17)20-14-18(23)10-11-21(20)25/h5-11,14-16,19H,12-13H2,1-4H3/p+1/t16?,19-,24?/m1/s1
InChIKeyMHEDVUYGMWKNEJ-HTQWRTEZSA-O
XLogP6.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.82
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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-(5-bromo-2-hydroxyphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium
CID 10140902
[(3R)-3-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-phenylpropyl]-methyl-di(propan-2-yl)azanium
CID 10116329
[(3S)-3-(2-hydroxy-3-methylphenyl)-3-phenylpropyl]-methyl-di(propan-2-yl)azanium
CID 20774440
3-(5-chloro-2-hydroxyphenyl)-3-phenyl-N,N-di(propan-2-yl)propanamide
CID 2958205
3-(5-chloro-2-hydroxyphenyl)-3-phenylpropanoate
CID 4614539
3-(5-chloro-2-hydroxyphenyl)butanoic acid
CID 131360559
(3R)-3-(5-chloro-2-hydroxyphenyl)-N-ethyl-N-(2-hydroxyethyl)-3-phenylpropanamide
CID 974812
2-[(1S)-3-hydroxy-1-phenylpropyl]-4-methylphenol
CID 16754102
2-(1-phenylpentyl)phenol
CID 19601156
2-[3-[[3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]-propan-2-ylamino]-1-phenylpropyl]-4-methylphenol
CID 10074968
2-(1-aminoethyl)-4-chlorophenol;hydrochloride
CID 146014077

Frequently Asked Questions

What is the IUPAC name of 1-bromoethyl-[(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-propan-2-ylazanium?
The IUPAC name of 1-bromoethyl-[(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-propan-2-ylazanium (CID 163771935) is 1-bromoethyl-[(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-propan-2-ylazanium.
What is the SMILES notation for 1-bromoethyl-[(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-propan-2-ylazanium?
The canonical SMILES for 1-bromoethyl-[(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-propan-2-ylazanium is CC(C)[N+](C)(CC[C@H](c1ccccc1)c1cc(Cl)ccc1O)C(C)Br.
What is the InChIKey of 1-bromoethyl-[(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-propan-2-ylazanium?
The InChIKey is MHEDVUYGMWKNEJ-HTQWRTEZSA-O. The full InChI is InChI=1S/C21H27BrClNO/c1-15(2)24(4,16(3)22)13-12-19(17-8-6-5-7-9-17)20-14-18(23)10-11-21(20)25/h5-11,14-16,19H,12-13H2,1-4H3/p+1/t16?,19-,24?/m1/s1.
What are the key properties of 1-bromoethyl-[(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-propan-2-ylazanium?
1-bromoethyl-[(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-propan-2-ylazanium has a molecular weight of 425.82 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoethyl-[(3R)-3-(5-chloro-2-hydroxyphenyl)-3-phenylpropyl]-methyl-propan-2-ylazanium is sourced from PubChem (CID 163771935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).