2-(2-bromo-2-methylpropyl)-4-[3-(2-bromo-2-methylpropyl)-5-(diethylaminomethyl)-4-hydroxyphenyl]-6-(diethylaminomethyl)phenol

C30H46Br2N2O2 — CID 10603991

IUPAC2-(2-bromo-2-methylpropyl)-4-[3-(2-bromo-2-methylpropyl)-5-(diethylaminomethyl)-4-hydroxyphenyl]-6-(diethylaminomethyl)phenol
SMILESCCN(CC)Cc1cc(-c2cc(CN(CC)CC)c(O)c(CC(C)(C)Br)c2)cc(CC(C)(C)Br)c1O
InChIInChI=1S/C30H46Br2N2O2/c1-9-33(10-2)19-25-15-21(13-23(27(25)35)17-29(5,6)31)22-14-24(18-30(7,8)32)28(36)26(16-22)20-34(11-3)12-4/h13-16,35-36H,9-12,17-20H2,1-8H3
InChIKeyIWHJKSGKXWDPJY-UHFFFAOYSA-N
MW626.52 g/mol
LogP7.88
Rot. Bonds13

About 2-(2-bromo-2-methylpropyl)-4-[3-(2-bromo-2-methylpropyl)-5-(diethylaminomethyl)-4-hydroxyphenyl]-6-(diethylaminomethyl)phenol

2-(2-bromo-2-methylpropyl)-4-[3-(2-bromo-2-methylpropyl)-5-(diethylaminomethyl)-4-hydroxyphenyl]-6-(diethylaminomethyl)phenol (PubChem CID 10603991) has the molecular formula C30H46Br2N2O2 and a molecular weight of 626.52 g/mol. Its IUPAC name is 2-(2-bromo-2-methylpropyl)-4-[3-(2-bromo-2-methylpropyl)-5-(diethylaminomethyl)-4-hydroxyphenyl]-6-(diethylaminomethyl)phenol.

Molecular Properties

Compound Name2-(2-bromo-2-methylpropyl)-4-[3-(2-bromo-2-methylpropyl)-5-(diethylaminomethyl)-4-hydroxyphenyl]-6-(diethylaminomethyl)phenol
PubChem CID10603991
Molecular FormulaC30H46Br2N2O2
Molecular Weight626.52 g/mol
Exact Mass624.19
IUPAC Name2-(2-bromo-2-methylpropyl)-4-[3-(2-bromo-2-methylpropyl)-5-(diethylaminomethyl)-4-hydroxyphenyl]-6-(diethylaminomethyl)phenol
SMILESCCN(CC)Cc1cc(-c2cc(CN(CC)CC)c(O)c(CC(C)(C)Br)c2)cc(CC(C)(C)Br)c1O
InChIInChI=1S/C30H46Br2N2O2/c1-9-33(10-2)19-25-15-21(13-23(27(25)35)17-29(5,6)31)22-14-24(18-30(7,8)32)28(36)26(16-22)20-34(11-3)12-4/h13-16,35-36H,9-12,17-20H2,1-8H3
InChIKeyIWHJKSGKXWDPJY-UHFFFAOYSA-N
XLogP7.88
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.52
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(diethylaminomethyl)-4-[3-(diethylaminomethyl)-4-hydroxy-5-prop-2-enylphenyl]-6-prop-2-enylphenol;tetrahydrochloride
CID 23616897
2,4,6-tris(diethylaminomethyl)phenol
CID 18544187
4-[1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3-(diethylaminomethyl)-5-[[ethyl(methyl)amino]methyl]-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-[[ethyl(methyl)amino]methyl]phenol
CID 71046573
2,6-bis(diethylaminomethyl)-4-nitrophenol
CID 14293691
5-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-4-methyldithiole-3-thione
CID 139658058
4-[(1S)-1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3,5-bis(ethylaminomethyl)-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-ethylphenol
CID 118072282
4-[4-amino-2-(diethylaminomethyl)phenyl]phenol
CID 174795462
4-tert-butyl-2-(diethylaminomethyl)-6-[(3Z)-hexa-1,3,5-trien-2-yl]phenol
CID 59562041
4-(diethylaminomethyl)-5-methylbenzene-1,2-diol
CID 23591531
4-(diethylaminomethyl)-2,6-dimethylphenol
CID 15576438
2,4-dichloro-6-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]phenol
CID 82981653
3-bromo-4-(diethylaminomethyl)aniline
CID 60795845

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-2-methylpropyl)-4-[3-(2-bromo-2-methylpropyl)-5-(diethylaminomethyl)-4-hydroxyphenyl]-6-(diethylaminomethyl)phenol?
The IUPAC name of 2-(2-bromo-2-methylpropyl)-4-[3-(2-bromo-2-methylpropyl)-5-(diethylaminomethyl)-4-hydroxyphenyl]-6-(diethylaminomethyl)phenol (CID 10603991) is 2-(2-bromo-2-methylpropyl)-4-[3-(2-bromo-2-methylpropyl)-5-(diethylaminomethyl)-4-hydroxyphenyl]-6-(diethylaminomethyl)phenol.
What is the SMILES notation for 2-(2-bromo-2-methylpropyl)-4-[3-(2-bromo-2-methylpropyl)-5-(diethylaminomethyl)-4-hydroxyphenyl]-6-(diethylaminomethyl)phenol?
The canonical SMILES for 2-(2-bromo-2-methylpropyl)-4-[3-(2-bromo-2-methylpropyl)-5-(diethylaminomethyl)-4-hydroxyphenyl]-6-(diethylaminomethyl)phenol is CCN(CC)Cc1cc(-c2cc(CN(CC)CC)c(O)c(CC(C)(C)Br)c2)cc(CC(C)(C)Br)c1O.
What is the InChIKey of 2-(2-bromo-2-methylpropyl)-4-[3-(2-bromo-2-methylpropyl)-5-(diethylaminomethyl)-4-hydroxyphenyl]-6-(diethylaminomethyl)phenol?
The InChIKey is IWHJKSGKXWDPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46Br2N2O2/c1-9-33(10-2)19-25-15-21(13-23(27(25)35)17-29(5,6)31)22-14-24(18-30(7,8)32)28(36)26(16-22)20-34(11-3)12-4/h13-16,35-36H,9-12,17-20H2,1-8H3.
What are the key properties of 2-(2-bromo-2-methylpropyl)-4-[3-(2-bromo-2-methylpropyl)-5-(diethylaminomethyl)-4-hydroxyphenyl]-6-(diethylaminomethyl)phenol?
2-(2-bromo-2-methylpropyl)-4-[3-(2-bromo-2-methylpropyl)-5-(diethylaminomethyl)-4-hydroxyphenyl]-6-(diethylaminomethyl)phenol has a molecular weight of 626.52 g/mol, XLogP of 7.88, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-2-methylpropyl)-4-[3-(2-bromo-2-methylpropyl)-5-(diethylaminomethyl)-4-hydroxyphenyl]-6-(diethylaminomethyl)phenol is sourced from PubChem (CID 10603991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).