4-bromo-2-[1-(N-methylanilino)ethyl]phenol

C15H16BrNO — CID 82974570

IUPAC4-bromo-2-[1-(N-methylanilino)ethyl]phenol
SMILESCC(c1cc(Br)ccc1O)N(C)c1ccccc1
InChIInChI=1S/C15H16BrNO/c1-11(14-10-12(16)8-9-15(14)18)17(2)13-6-4-3-5-7-13/h3-11,18H,1-2H3
InChIKeyNXFYDADYOSNSEG-UHFFFAOYSA-N
MW306.20 g/mol
LogP4.35
Rot. Bonds3

About 4-bromo-2-[1-(N-methylanilino)ethyl]phenol

4-bromo-2-[1-(N-methylanilino)ethyl]phenol (PubChem CID 82974570) has the molecular formula C15H16BrNO and a molecular weight of 306.20 g/mol. Its IUPAC name is 4-bromo-2-[1-(N-methylanilino)ethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-(N-methylanilino)ethyl]phenol
PubChem CID82974570
Molecular FormulaC15H16BrNO
Molecular Weight306.20 g/mol
Exact Mass305.04
IUPAC Name4-bromo-2-[1-(N-methylanilino)ethyl]phenol
SMILESCC(c1cc(Br)ccc1O)N(C)c1ccccc1
InChIInChI=1S/C15H16BrNO/c1-11(14-10-12(16)8-9-15(14)18)17(2)13-6-4-3-5-7-13/h3-11,18H,1-2H3
InChIKeyNXFYDADYOSNSEG-UHFFFAOYSA-N
XLogP4.35
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 54.35
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 4-bromo-2-[1-(N-methylanilino)ethyl]phenol?
The IUPAC name of 4-bromo-2-[1-(N-methylanilino)ethyl]phenol (CID 82974570) is 4-bromo-2-[1-(N-methylanilino)ethyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-(N-methylanilino)ethyl]phenol?
The canonical SMILES for 4-bromo-2-[1-(N-methylanilino)ethyl]phenol is CC(c1cc(Br)ccc1O)N(C)c1ccccc1.
What is the InChIKey of 4-bromo-2-[1-(N-methylanilino)ethyl]phenol?
The InChIKey is NXFYDADYOSNSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO/c1-11(14-10-12(16)8-9-15(14)18)17(2)13-6-4-3-5-7-13/h3-11,18H,1-2H3.
What are the key properties of 4-bromo-2-[1-(N-methylanilino)ethyl]phenol?
4-bromo-2-[1-(N-methylanilino)ethyl]phenol has a molecular weight of 306.20 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-(N-methylanilino)ethyl]phenol is sourced from PubChem (CID 82974570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).