4-bromo-2-[(3-chloro-1-adamantyl)methyliminomethyl]phenol

C18H21BrClNO — CID 5028014

IUPAC4-bromo-2-[(3-chloro-1-adamantyl)methyliminomethyl]phenol
SMILESOc1ccc(Br)cc1/C=N/CC12CC3CC(CC(Cl)(C3)C1)C2
InChIInChI=1S/C18H21BrClNO/c19-15-1-2-16(22)14(4-15)9-21-11-17-5-12-3-13(6-17)8-18(20,7-12)10-17/h1-2,4,9,12-13,22H,3,5-8,10-11H2/b21-9+
InChIKeyURIAUAWDUKLXLK-ZVBGSRNCSA-N
MW382.73 g/mol
LogP5.15
Rot. Bonds3

About 4-bromo-2-[(3-chloro-1-adamantyl)methyliminomethyl]phenol

4-bromo-2-[(3-chloro-1-adamantyl)methyliminomethyl]phenol (PubChem CID 5028014) has the molecular formula C18H21BrClNO and a molecular weight of 382.73 g/mol. Its IUPAC name is 4-bromo-2-[(3-chloro-1-adamantyl)methyliminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(3-chloro-1-adamantyl)methyliminomethyl]phenol
PubChem CID5028014
Molecular FormulaC18H21BrClNO
Molecular Weight382.73 g/mol
Exact Mass381.05
IUPAC Name4-bromo-2-[(3-chloro-1-adamantyl)methyliminomethyl]phenol
SMILESOc1ccc(Br)cc1/C=N/CC12CC3CC(CC(Cl)(C3)C1)C2
InChIInChI=1S/C18H21BrClNO/c19-15-1-2-16(22)14(4-15)9-21-11-17-5-12-3-13(6-17)8-18(20,7-12)10-17/h1-2,4,9,12-13,22H,3,5-8,10-11H2/b21-9+
InChIKeyURIAUAWDUKLXLK-ZVBGSRNCSA-N
XLogP5.15
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.73
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3-chloro-1-adamantyl)methyliminomethyl]phenol?
The IUPAC name of 4-bromo-2-[(3-chloro-1-adamantyl)methyliminomethyl]phenol (CID 5028014) is 4-bromo-2-[(3-chloro-1-adamantyl)methyliminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[(3-chloro-1-adamantyl)methyliminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[(3-chloro-1-adamantyl)methyliminomethyl]phenol is Oc1ccc(Br)cc1/C=N/CC12CC3CC(CC(Cl)(C3)C1)C2.
What is the InChIKey of 4-bromo-2-[(3-chloro-1-adamantyl)methyliminomethyl]phenol?
The InChIKey is URIAUAWDUKLXLK-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H21BrClNO/c19-15-1-2-16(22)14(4-15)9-21-11-17-5-12-3-13(6-17)8-18(20,7-12)10-17/h1-2,4,9,12-13,22H,3,5-8,10-11H2/b21-9+.
What are the key properties of 4-bromo-2-[(3-chloro-1-adamantyl)methyliminomethyl]phenol?
4-bromo-2-[(3-chloro-1-adamantyl)methyliminomethyl]phenol has a molecular weight of 382.73 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(3-chloro-1-adamantyl)methyliminomethyl]phenol is sourced from PubChem (CID 5028014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).