2-bromo-4-[(4-ethoxy-2-methylanilino)methyl]phenol

C16H18BrNO2 — CID 60962099

IUPAC2-bromo-4-[(4-ethoxy-2-methylanilino)methyl]phenol
SMILESCCOc1ccc(NCc2ccc(O)c(Br)c2)c(C)c1
InChIInChI=1S/C16H18BrNO2/c1-3-20-13-5-6-15(11(2)8-13)18-10-12-4-7-16(19)14(17)9-12/h4-9,18-19H,3,10H2,1-2H3
InChIKeyFXGAGBZFGNPCML-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.47
Rot. Bonds5

About 2-bromo-4-[(4-ethoxy-2-methylanilino)methyl]phenol

2-bromo-4-[(4-ethoxy-2-methylanilino)methyl]phenol (PubChem CID 60962099) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-bromo-4-[(4-ethoxy-2-methylanilino)methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[(4-ethoxy-2-methylanilino)methyl]phenol
PubChem CID60962099
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name2-bromo-4-[(4-ethoxy-2-methylanilino)methyl]phenol
SMILESCCOc1ccc(NCc2ccc(O)c(Br)c2)c(C)c1
InChIInChI=1S/C16H18BrNO2/c1-3-20-13-5-6-15(11(2)8-13)18-10-12-4-7-16(19)14(17)9-12/h4-9,18-19H,3,10H2,1-2H3
InChIKeyFXGAGBZFGNPCML-UHFFFAOYSA-N
XLogP4.47
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-ethoxy-2-methylanilino)methyl]phenyl]methanol
CID 110006558
2-bromo-4-[(2-ethoxy-4-fluoroanilino)methyl]phenol
CID 63047094
4-ethoxy-2-methyl-N-[(3-methylphenyl)methyl]aniline
CID 54865409
2-[(4-ethoxy-2-methylanilino)methyl]-4-methoxyphenol
CID 60935381
N-[[4-(difluoromethyl)phenyl]methyl]-4-ethoxy-2-methylaniline
CID 115523834
N-[(3-bromo-4-ethoxyphenyl)methyl]-2,4-dimethylaniline
CID 126120613
4-ethoxy-N-[(3-methoxyphenyl)methyl]-2-methylaniline
CID 60936145
2-bromo-4-[(5-bromo-2-methylanilino)methyl]phenol
CID 60960746
4-ethoxy-N-[(6-methoxy-3-pyridinyl)methyl]-2-methylaniline
CID 114936663
N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-4-propan-2-yloxyaniline
CID 105401404
N-[(3-cyclopropylphenyl)methyl]-4-ethoxy-2-methylaniline
CID 79970343
N-[(3-ethoxyphenyl)methyl]-2,4-dimethylaniline
CID 39357473

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(4-ethoxy-2-methylanilino)methyl]phenol?
The IUPAC name of 2-bromo-4-[(4-ethoxy-2-methylanilino)methyl]phenol (CID 60962099) is 2-bromo-4-[(4-ethoxy-2-methylanilino)methyl]phenol.
What is the SMILES notation for 2-bromo-4-[(4-ethoxy-2-methylanilino)methyl]phenol?
The canonical SMILES for 2-bromo-4-[(4-ethoxy-2-methylanilino)methyl]phenol is CCOc1ccc(NCc2ccc(O)c(Br)c2)c(C)c1.
What is the InChIKey of 2-bromo-4-[(4-ethoxy-2-methylanilino)methyl]phenol?
The InChIKey is FXGAGBZFGNPCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-3-20-13-5-6-15(11(2)8-13)18-10-12-4-7-16(19)14(17)9-12/h4-9,18-19H,3,10H2,1-2H3.
What are the key properties of 2-bromo-4-[(4-ethoxy-2-methylanilino)methyl]phenol?
2-bromo-4-[(4-ethoxy-2-methylanilino)methyl]phenol has a molecular weight of 336.23 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(4-ethoxy-2-methylanilino)methyl]phenol is sourced from PubChem (CID 60962099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).