(5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]adamantan-1-ol

C23H24BrNO2 — CID 136910561

IUPAC(5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]adamantan-1-ol
SMILESOc1ccc(Br)cc1/C=N/c1ccc(C23C[C@@H]4C[C@H](CC(O)(C4)C2)C3)cc1
InChIInChI=1S/C23H24BrNO2/c24-19-3-6-21(26)17(8-19)13-25-20-4-1-18(2-5-20)22-9-15-7-16(10-22)12-23(27,11-15)14-22/h1-6,8,13,15-16,26-27H,7,9-12,14H2/b25-13+/t15-,16-,22?,23?/m0/s1
InChIKeySKBIBFMWLDMRFV-ZYXZVSRBSA-N
MW426.35 g/mol
LogP5.49
Rot. Bonds3

About (5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]adamantan-1-ol

(5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]adamantan-1-ol (PubChem CID 136910561) has the molecular formula C23H24BrNO2 and a molecular weight of 426.35 g/mol. Its IUPAC name is (5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]adamantan-1-ol.

Molecular Properties

Compound Name(5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]adamantan-1-ol
PubChem CID136910561
Molecular FormulaC23H24BrNO2
Molecular Weight426.35 g/mol
Exact Mass425.10
IUPAC Name(5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]adamantan-1-ol
SMILESOc1ccc(Br)cc1/C=N/c1ccc(C23C[C@@H]4C[C@H](CC(O)(C4)C2)C3)cc1
InChIInChI=1S/C23H24BrNO2/c24-19-3-6-21(26)17(8-19)13-25-20-4-1-18(2-5-20)22-9-15-7-16(10-22)12-23(27,11-15)14-22/h1-6,8,13,15-16,26-27H,7,9-12,14H2/b25-13+/t15-,16-,22?,23?/m0/s1
InChIKeySKBIBFMWLDMRFV-ZYXZVSRBSA-N
XLogP5.49
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.35
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]adamantan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-1-adamantyl]acetic acid
CID 136698096
4-chloro-2-[[4-[(5S,7R)-3-phenyl-1-adamantyl]phenyl]iminomethyl]phenol
CID 136897175
2-(1-adamantyliminomethyl)-4-bromophenol
CID 4047125
4-bromo-2-[(4-fluorophenyl)iminomethyl]phenol
CID 707393
4-bromo-2-[(4-sulfanylphenyl)iminomethyl]phenol
CID 135692449
3-(4-aminophenyl)adamantan-1-ol
CID 2834348
4-bromo-2-[(3-chloro-1-adamantyl)methyliminomethyl]phenol
CID 5028014
4-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzenesulfonic acid
CID 4779411
2-(1-adamantyl)-4-bromophenol
CID 4670494
2-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]acetonitrile
CID 2796509
(5R,7R)-3-(4-nitrophenyl)adamantan-1-ol
CID 98092473
4-bromo-2-[(4-fluoro-3-methylphenyl)iminomethyl]phenol
CID 135657407

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]adamantan-1-ol?
The IUPAC name of (5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]adamantan-1-ol (CID 136910561) is (5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]adamantan-1-ol.
What is the SMILES notation for (5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]adamantan-1-ol?
The canonical SMILES for (5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]adamantan-1-ol is Oc1ccc(Br)cc1/C=N/c1ccc(C23C[C@@H]4C[C@H](CC(O)(C4)C2)C3)cc1.
What is the InChIKey of (5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]adamantan-1-ol?
The InChIKey is SKBIBFMWLDMRFV-ZYXZVSRBSA-N. The full InChI is InChI=1S/C23H24BrNO2/c24-19-3-6-21(26)17(8-19)13-25-20-4-1-18(2-5-20)22-9-15-7-16(10-22)12-23(27,11-15)14-22/h1-6,8,13,15-16,26-27H,7,9-12,14H2/b25-13+/t15-,16-,22?,23?/m0/s1.
What are the key properties of (5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]adamantan-1-ol?
(5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]adamantan-1-ol has a molecular weight of 426.35 g/mol, XLogP of 5.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]adamantan-1-ol is sourced from PubChem (CID 136910561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).