2,4-dibromo-6-[[cycloheptyl(ethyl)amino]methyl]phenol

C16H23Br2NO — CID 154338312

IUPAC2,4-dibromo-6-[[cycloheptyl(ethyl)amino]methyl]phenol
SMILESCCN(Cc1cc(Br)cc(Br)c1O)C1CCCCCC1
InChIInChI=1S/C16H23Br2NO/c1-2-19(14-7-5-3-4-6-8-14)11-12-9-13(17)10-15(18)16(12)20/h9-10,14,20H,2-8,11H2,1H3
InChIKeyOYDLRMJBEHOTQX-UHFFFAOYSA-N
MW405.17 g/mol
LogP5.46
Rot. Bonds4

About 2,4-dibromo-6-[[cycloheptyl(ethyl)amino]methyl]phenol

2,4-dibromo-6-[[cycloheptyl(ethyl)amino]methyl]phenol (PubChem CID 154338312) has the molecular formula C16H23Br2NO and a molecular weight of 405.17 g/mol. Its IUPAC name is 2,4-dibromo-6-[[cycloheptyl(ethyl)amino]methyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[[cycloheptyl(ethyl)amino]methyl]phenol
PubChem CID154338312
Molecular FormulaC16H23Br2NO
Molecular Weight405.17 g/mol
Exact Mass403.01
IUPAC Name2,4-dibromo-6-[[cycloheptyl(ethyl)amino]methyl]phenol
SMILESCCN(Cc1cc(Br)cc(Br)c1O)C1CCCCCC1
InChIInChI=1S/C16H23Br2NO/c1-2-19(14-7-5-3-4-6-8-14)11-12-9-13(17)10-15(18)16(12)20/h9-10,14,20H,2-8,11H2,1H3
InChIKeyOYDLRMJBEHOTQX-UHFFFAOYSA-N
XLogP5.46
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.17
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[[cycloheptyl(ethyl)amino]methyl]phenol?
The IUPAC name of 2,4-dibromo-6-[[cycloheptyl(ethyl)amino]methyl]phenol (CID 154338312) is 2,4-dibromo-6-[[cycloheptyl(ethyl)amino]methyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[[cycloheptyl(ethyl)amino]methyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[[cycloheptyl(ethyl)amino]methyl]phenol is CCN(Cc1cc(Br)cc(Br)c1O)C1CCCCCC1.
What is the InChIKey of 2,4-dibromo-6-[[cycloheptyl(ethyl)amino]methyl]phenol?
The InChIKey is OYDLRMJBEHOTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Br2NO/c1-2-19(14-7-5-3-4-6-8-14)11-12-9-13(17)10-15(18)16(12)20/h9-10,14,20H,2-8,11H2,1H3.
What are the key properties of 2,4-dibromo-6-[[cycloheptyl(ethyl)amino]methyl]phenol?
2,4-dibromo-6-[[cycloheptyl(ethyl)amino]methyl]phenol has a molecular weight of 405.17 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[[cycloheptyl(ethyl)amino]methyl]phenol is sourced from PubChem (CID 154338312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).