3-[2-(aminomethyl)-4-bromo-N-ethylanilino]-4-methylphenol

C16H19BrN2O — CID 107733634

IUPAC3-[2-(aminomethyl)-4-bromo-N-ethylanilino]-4-methylphenol
SMILESCCN(c1cc(O)ccc1C)c1ccc(Br)cc1CN
InChIInChI=1S/C16H19BrN2O/c1-3-19(16-9-14(20)6-4-11(16)2)15-7-5-13(17)8-12(15)10-18/h4-9,20H,3,10,18H2,1-2H3
InChIKeyNSPXKMUXLYMRCP-UHFFFAOYSA-N
MW335.25 g/mol
LogP4.08
Rot. Bonds4

About 3-[2-(aminomethyl)-4-bromo-N-ethylanilino]-4-methylphenol

3-[2-(aminomethyl)-4-bromo-N-ethylanilino]-4-methylphenol (PubChem CID 107733634) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-4-bromo-N-ethylanilino]-4-methylphenol.

Molecular Properties

Compound Name3-[2-(aminomethyl)-4-bromo-N-ethylanilino]-4-methylphenol
PubChem CID107733634
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC Name3-[2-(aminomethyl)-4-bromo-N-ethylanilino]-4-methylphenol
SMILESCCN(c1cc(O)ccc1C)c1ccc(Br)cc1CN
InChIInChI=1S/C16H19BrN2O/c1-3-19(16-9-14(20)6-4-11(16)2)15-7-5-13(17)8-12(15)10-18/h4-9,20H,3,10,18H2,1-2H3
InChIKeyNSPXKMUXLYMRCP-UHFFFAOYSA-N
XLogP4.08
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)-4-bromo-N-ethylanilino]-4-methylphenol?
The IUPAC name of 3-[2-(aminomethyl)-4-bromo-N-ethylanilino]-4-methylphenol (CID 107733634) is 3-[2-(aminomethyl)-4-bromo-N-ethylanilino]-4-methylphenol.
What is the SMILES notation for 3-[2-(aminomethyl)-4-bromo-N-ethylanilino]-4-methylphenol?
The canonical SMILES for 3-[2-(aminomethyl)-4-bromo-N-ethylanilino]-4-methylphenol is CCN(c1cc(O)ccc1C)c1ccc(Br)cc1CN.
What is the InChIKey of 3-[2-(aminomethyl)-4-bromo-N-ethylanilino]-4-methylphenol?
The InChIKey is NSPXKMUXLYMRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-3-19(16-9-14(20)6-4-11(16)2)15-7-5-13(17)8-12(15)10-18/h4-9,20H,3,10,18H2,1-2H3.
What are the key properties of 3-[2-(aminomethyl)-4-bromo-N-ethylanilino]-4-methylphenol?
3-[2-(aminomethyl)-4-bromo-N-ethylanilino]-4-methylphenol has a molecular weight of 335.25 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)-4-bromo-N-ethylanilino]-4-methylphenol is sourced from PubChem (CID 107733634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).