2-[2-(3-bromo-2-hydroxyphenyl)ethylamino]ethyl-(2-propan-2-ylphenyl)azanide;hafnium(4+);methanidylbenzene

C33H38BrHfN2O+ — CID 153466797

IUPAC2-[2-(3-bromo-2-hydroxyphenyl)ethylamino]ethyl-(2-propan-2-ylphenyl)azanide;hafnium(4+);methanidylbenzene
SMILESCC(C)c1ccccc1[N-]CCNCCc1cccc(Br)c1O.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf+4]
InChIInChI=1S/C19H24BrN2O.2C7H7.Hf/c1-14(2)16-7-3-4-9-18(16)22-13-12-21-11-10-15-6-5-8-17(20)19(15)23;2*1-7-5-3-2-4-6-7;/h3-9,14,21,23H,10-13H2,1-2H3;2*2-6H,1H2;/q3*-1;+4
InChIKeyRXGNAJJWZPZIRS-UHFFFAOYSA-N
MW737.07 g/mol
LogP8.85
Rot. Bonds8

About 2-[2-(3-bromo-2-hydroxyphenyl)ethylamino]ethyl-(2-propan-2-ylphenyl)azanide;hafnium(4+);methanidylbenzene

2-[2-(3-bromo-2-hydroxyphenyl)ethylamino]ethyl-(2-propan-2-ylphenyl)azanide;hafnium(4+);methanidylbenzene (PubChem CID 153466797) has the molecular formula C33H38BrHfN2O+ and a molecular weight of 737.07 g/mol. Its IUPAC name is 2-[2-(3-bromo-2-hydroxyphenyl)ethylamino]ethyl-(2-propan-2-ylphenyl)azanide;hafnium(4+);methanidylbenzene.

Molecular Properties

Compound Name2-[2-(3-bromo-2-hydroxyphenyl)ethylamino]ethyl-(2-propan-2-ylphenyl)azanide;hafnium(4+);methanidylbenzene
PubChem CID153466797
Molecular FormulaC33H38BrHfN2O+
Molecular Weight737.07 g/mol
Exact Mass737.16
IUPAC Name2-[2-(3-bromo-2-hydroxyphenyl)ethylamino]ethyl-(2-propan-2-ylphenyl)azanide;hafnium(4+);methanidylbenzene
SMILESCC(C)c1ccccc1[N-]CCNCCc1cccc(Br)c1O.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf+4]
InChIInChI=1S/C19H24BrN2O.2C7H7.Hf/c1-14(2)16-7-3-4-9-18(16)22-13-12-21-11-10-15-6-5-8-17(20)19(15)23;2*1-7-5-3-2-4-6-7;/h3-9,14,21,23H,10-13H2,1-2H3;2*2-6H,1H2;/q3*-1;+4
InChIKeyRXGNAJJWZPZIRS-UHFFFAOYSA-N
XLogP8.85
TPSA46.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.07
LogP ≤ 58.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-benzyl-2-hydroxyphenyl)ethylamino]ethyl-[2,6-di(propan-2-yl)phenyl]azanide;hafnium(4+);methanidylbenzene
CID 153466812
[2,6-di(propan-2-yl)phenyl]-[2-[2-(2-hydroxy-3-phenylphenyl)ethylamino]ethyl]azanide;methanidylbenzene;zirconium(4+)
CID 153466829
2-[2-[2-(3-bromo-2-hydroxyphenyl)ethyl-methylamino]ethyl]-6-phenylphenol;methanidylbenzene;zirconium(3+)
CID 153312049
2-bromo-6-[(2-propan-2-ylanilino)methyl]phenol
CID 61390242
2-bromo-6-propan-2-ylphenol
CID 14663965
N-[2-(2-bromophenyl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206611
2-bromo-6-[(3-methylbutylamino)methyl]phenol
CID 61390268
2-bromo-6-(2-hydroxyethyl)phenol
CID 57283538
N-[2-(2-bromophenyl)ethyl]propane-2-sulfonamide
CID 48945854
2-bromo-6-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81397811
N'-[2-(2-bromophenyl)ethyl]-N-methylmethanediamine
CID 115227263
2-[[2,6-di(propan-2-yl)anilino]methyl]-6-phenylphenol
CID 174772916

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-2-hydroxyphenyl)ethylamino]ethyl-(2-propan-2-ylphenyl)azanide;hafnium(4+);methanidylbenzene?
The IUPAC name of 2-[2-(3-bromo-2-hydroxyphenyl)ethylamino]ethyl-(2-propan-2-ylphenyl)azanide;hafnium(4+);methanidylbenzene (CID 153466797) is 2-[2-(3-bromo-2-hydroxyphenyl)ethylamino]ethyl-(2-propan-2-ylphenyl)azanide;hafnium(4+);methanidylbenzene.
What is the SMILES notation for 2-[2-(3-bromo-2-hydroxyphenyl)ethylamino]ethyl-(2-propan-2-ylphenyl)azanide;hafnium(4+);methanidylbenzene?
The canonical SMILES for 2-[2-(3-bromo-2-hydroxyphenyl)ethylamino]ethyl-(2-propan-2-ylphenyl)azanide;hafnium(4+);methanidylbenzene is CC(C)c1ccccc1[N-]CCNCCc1cccc(Br)c1O.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf+4].
What is the InChIKey of 2-[2-(3-bromo-2-hydroxyphenyl)ethylamino]ethyl-(2-propan-2-ylphenyl)azanide;hafnium(4+);methanidylbenzene?
The InChIKey is RXGNAJJWZPZIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN2O.2C7H7.Hf/c1-14(2)16-7-3-4-9-18(16)22-13-12-21-11-10-15-6-5-8-17(20)19(15)23;2*1-7-5-3-2-4-6-7;/h3-9,14,21,23H,10-13H2,1-2H3;2*2-6H,1H2;/q3*-1;+4.
What are the key properties of 2-[2-(3-bromo-2-hydroxyphenyl)ethylamino]ethyl-(2-propan-2-ylphenyl)azanide;hafnium(4+);methanidylbenzene?
2-[2-(3-bromo-2-hydroxyphenyl)ethylamino]ethyl-(2-propan-2-ylphenyl)azanide;hafnium(4+);methanidylbenzene has a molecular weight of 737.07 g/mol, XLogP of 8.85, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-2-hydroxyphenyl)ethylamino]ethyl-(2-propan-2-ylphenyl)azanide;hafnium(4+);methanidylbenzene is sourced from PubChem (CID 153466797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).