2-[(3-bromophenyl)iminomethyl]-5-(diethylamino)phenol

C17H19BrN2O — CID 3914399

IUPAC2-[(3-bromophenyl)iminomethyl]-5-(diethylamino)phenol
SMILESCCN(CC)c1ccc(/C=N/c2cccc(Br)c2)c(O)c1
InChIInChI=1S/C17H19BrN2O/c1-3-20(4-2)16-9-8-13(17(21)11-16)12-19-15-7-5-6-14(18)10-15/h5-12,21H,3-4H2,1-2H3/b19-12+
InChIKeyWWVXMTJLRFAZPX-XDHOZWIPSA-N
MW347.26 g/mol
LogP4.75
Rot. Bonds5

About 2-[(3-bromophenyl)iminomethyl]-5-(diethylamino)phenol

2-[(3-bromophenyl)iminomethyl]-5-(diethylamino)phenol (PubChem CID 3914399) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is 2-[(3-bromophenyl)iminomethyl]-5-(diethylamino)phenol.

Molecular Properties

Compound Name2-[(3-bromophenyl)iminomethyl]-5-(diethylamino)phenol
PubChem CID3914399
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC Name2-[(3-bromophenyl)iminomethyl]-5-(diethylamino)phenol
SMILESCCN(CC)c1ccc(/C=N/c2cccc(Br)c2)c(O)c1
InChIInChI=1S/C17H19BrN2O/c1-3-20(4-2)16-9-8-13(17(21)11-16)12-19-15-7-5-6-14(18)10-15/h5-12,21H,3-4H2,1-2H3/b19-12+
InChIKeyWWVXMTJLRFAZPX-XDHOZWIPSA-N
XLogP4.75
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)iminomethyl]-5-(diethylamino)phenol?
The IUPAC name of 2-[(3-bromophenyl)iminomethyl]-5-(diethylamino)phenol (CID 3914399) is 2-[(3-bromophenyl)iminomethyl]-5-(diethylamino)phenol.
What is the SMILES notation for 2-[(3-bromophenyl)iminomethyl]-5-(diethylamino)phenol?
The canonical SMILES for 2-[(3-bromophenyl)iminomethyl]-5-(diethylamino)phenol is CCN(CC)c1ccc(/C=N/c2cccc(Br)c2)c(O)c1.
What is the InChIKey of 2-[(3-bromophenyl)iminomethyl]-5-(diethylamino)phenol?
The InChIKey is WWVXMTJLRFAZPX-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H19BrN2O/c1-3-20(4-2)16-9-8-13(17(21)11-16)12-19-15-7-5-6-14(18)10-15/h5-12,21H,3-4H2,1-2H3/b19-12+.
What are the key properties of 2-[(3-bromophenyl)iminomethyl]-5-(diethylamino)phenol?
2-[(3-bromophenyl)iminomethyl]-5-(diethylamino)phenol has a molecular weight of 347.26 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)iminomethyl]-5-(diethylamino)phenol is sourced from PubChem (CID 3914399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).