2-bromo-6-[[4-(2-methoxyethoxy)anilino]methyl]phenol

C16H18BrNO3 — CID 61391221

IUPAC2-bromo-6-[[4-(2-methoxyethoxy)anilino]methyl]phenol
SMILESCOCCOc1ccc(NCc2cccc(Br)c2O)cc1
InChIInChI=1S/C16H18BrNO3/c1-20-9-10-21-14-7-5-13(6-8-14)18-11-12-3-2-4-15(17)16(12)19/h2-8,18-19H,9-11H2,1H3
InChIKeyIIDATXKKNWLSRR-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.79
Rot. Bonds7

About 2-bromo-6-[[4-(2-methoxyethoxy)anilino]methyl]phenol

2-bromo-6-[[4-(2-methoxyethoxy)anilino]methyl]phenol (PubChem CID 61391221) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is 2-bromo-6-[[4-(2-methoxyethoxy)anilino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[[4-(2-methoxyethoxy)anilino]methyl]phenol
PubChem CID61391221
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name2-bromo-6-[[4-(2-methoxyethoxy)anilino]methyl]phenol
SMILESCOCCOc1ccc(NCc2cccc(Br)c2O)cc1
InChIInChI=1S/C16H18BrNO3/c1-20-9-10-21-14-7-5-13(6-8-14)18-11-12-3-2-4-15(17)16(12)19/h2-8,18-19H,9-11H2,1H3
InChIKeyIIDATXKKNWLSRR-UHFFFAOYSA-N
XLogP3.79
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(3-bromo-2-hydroxyphenyl)methylamino]phenoxy]acetamide
CID 61390811
methyl N-[4-[(3-bromo-2-hydroxyphenyl)methylamino]phenyl]carbamate
CID 61391356
N-[(2-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline
CID 43734126
4-(2-methoxyethoxy)-N-[(2-propoxyphenyl)methyl]aniline
CID 54799789
N-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethoxy)aniline
CID 115695866
2-bromo-6-[(3-bromo-4-methylanilino)methyl]phenol
CID 63333631
2-bromo-6-[[2-(2-methoxyethyl)anilino]methyl]phenol
CID 102847681
methyl 2-[4-[(2-bromophenyl)methylamino]phenoxy]acetate
CID 43676822
2-fluoro-6-[[3-(2-methoxyethoxy)anilino]methyl]phenol
CID 115951590
N-[(2-hexoxyphenyl)methyl]-4-(2-methoxyethoxy)aniline
CID 54799770
N-[(4-bromo-2-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline
CID 115652567
2-bromo-6-[(3-methoxypropylamino)methyl]phenol
CID 61390597

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[4-(2-methoxyethoxy)anilino]methyl]phenol?
The IUPAC name of 2-bromo-6-[[4-(2-methoxyethoxy)anilino]methyl]phenol (CID 61391221) is 2-bromo-6-[[4-(2-methoxyethoxy)anilino]methyl]phenol.
What is the SMILES notation for 2-bromo-6-[[4-(2-methoxyethoxy)anilino]methyl]phenol?
The canonical SMILES for 2-bromo-6-[[4-(2-methoxyethoxy)anilino]methyl]phenol is COCCOc1ccc(NCc2cccc(Br)c2O)cc1.
What is the InChIKey of 2-bromo-6-[[4-(2-methoxyethoxy)anilino]methyl]phenol?
The InChIKey is IIDATXKKNWLSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-20-9-10-21-14-7-5-13(6-8-14)18-11-12-3-2-4-15(17)16(12)19/h2-8,18-19H,9-11H2,1H3.
What are the key properties of 2-bromo-6-[[4-(2-methoxyethoxy)anilino]methyl]phenol?
2-bromo-6-[[4-(2-methoxyethoxy)anilino]methyl]phenol has a molecular weight of 352.23 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[4-(2-methoxyethoxy)anilino]methyl]phenol is sourced from PubChem (CID 61391221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).