4-bromo-2-[1-(2-ethyl-6-methylanilino)propyl]phenol

C18H22BrNO — CID 63448408

IUPAC4-bromo-2-[1-(2-ethyl-6-methylanilino)propyl]phenol
SMILESCCc1cccc(C)c1NC(CC)c1cc(Br)ccc1O
InChIInChI=1S/C18H22BrNO/c1-4-13-8-6-7-12(3)18(13)20-16(5-2)15-11-14(19)9-10-17(15)21/h6-11,16,20-21H,4-5H2,1-3H3
InChIKeyGANYWABJCRJFPY-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.59
Rot. Bonds5

About 4-bromo-2-[1-(2-ethyl-6-methylanilino)propyl]phenol

4-bromo-2-[1-(2-ethyl-6-methylanilino)propyl]phenol (PubChem CID 63448408) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is 4-bromo-2-[1-(2-ethyl-6-methylanilino)propyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-(2-ethyl-6-methylanilino)propyl]phenol
PubChem CID63448408
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC Name4-bromo-2-[1-(2-ethyl-6-methylanilino)propyl]phenol
SMILESCCc1cccc(C)c1NC(CC)c1cc(Br)ccc1O
InChIInChI=1S/C18H22BrNO/c1-4-13-8-6-7-12(3)18(13)20-16(5-2)15-11-14(19)9-10-17(15)21/h6-11,16,20-21H,4-5H2,1-3H3
InChIKeyGANYWABJCRJFPY-UHFFFAOYSA-N
XLogP5.59
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.28
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[1-(2-ethylanilino)propyl]phenol
CID 43095268
4-bromo-2-[1-(4-bromo-2,6-dichloroanilino)propyl]phenol
CID 63425315
4-bromo-2-[1-(3-ethylanilino)propyl]phenol
CID 43105601
4-bromo-2-[1-[1-(2-methylphenyl)ethylamino]propyl]phenol
CID 43203242
4-bromo-2-[(1R)-1-(hydroxyamino)propyl]phenol
CID 130067502
4-bromo-2-[1-[2-(methoxymethyl)anilino]propyl]phenol
CID 43678012
4-bromo-2-[1-(2,5-difluoro-4-methylanilino)propyl]phenol
CID 103584719
3-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzonitrile
CID 43194419
4-bromo-2-[1-(5-bromo-2-fluoroanilino)propyl]phenol
CID 43555358
4-bromo-2-[1-(4-fluoroanilino)propyl]phenol
CID 43194665
4-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzoic acid
CID 43321641
4-bromo-2-[1-(pyrrol-1-ylamino)propyl]phenol
CID 79090589

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-(2-ethyl-6-methylanilino)propyl]phenol?
The IUPAC name of 4-bromo-2-[1-(2-ethyl-6-methylanilino)propyl]phenol (CID 63448408) is 4-bromo-2-[1-(2-ethyl-6-methylanilino)propyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-(2-ethyl-6-methylanilino)propyl]phenol?
The canonical SMILES for 4-bromo-2-[1-(2-ethyl-6-methylanilino)propyl]phenol is CCc1cccc(C)c1NC(CC)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-(2-ethyl-6-methylanilino)propyl]phenol?
The InChIKey is GANYWABJCRJFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-4-13-8-6-7-12(3)18(13)20-16(5-2)15-11-14(19)9-10-17(15)21/h6-11,16,20-21H,4-5H2,1-3H3.
What are the key properties of 4-bromo-2-[1-(2-ethyl-6-methylanilino)propyl]phenol?
4-bromo-2-[1-(2-ethyl-6-methylanilino)propyl]phenol has a molecular weight of 348.28 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-(2-ethyl-6-methylanilino)propyl]phenol is sourced from PubChem (CID 63448408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).