4-bromo-2-[1-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propyl]phenol

C16H26BrNO2 — CID 104925227

IUPAC4-bromo-2-[1-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propyl]phenol
SMILESCCC(NCC(CC)(CC)CO)c1cc(Br)ccc1O
InChIInChI=1S/C16H26BrNO2/c1-4-14(13-9-12(17)7-8-15(13)20)18-10-16(5-2,6-3)11-19/h7-9,14,18-20H,4-6,10-11H2,1-3H3
InChIKeyNEAXEXKHXJJIMI-UHFFFAOYSA-N
MW344.29 g/mol
LogP3.99
Rot. Bonds8

About 4-bromo-2-[1-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propyl]phenol

4-bromo-2-[1-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propyl]phenol (PubChem CID 104925227) has the molecular formula C16H26BrNO2 and a molecular weight of 344.29 g/mol. Its IUPAC name is 4-bromo-2-[1-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propyl]phenol
PubChem CID104925227
Molecular FormulaC16H26BrNO2
Molecular Weight344.29 g/mol
Exact Mass343.11
IUPAC Name4-bromo-2-[1-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propyl]phenol
SMILESCCC(NCC(CC)(CC)CO)c1cc(Br)ccc1O
InChIInChI=1S/C16H26BrNO2/c1-4-14(13-9-12(17)7-8-15(13)20)18-10-16(5-2,6-3)11-19/h7-9,14,18-20H,4-6,10-11H2,1-3H3
InChIKeyNEAXEXKHXJJIMI-UHFFFAOYSA-N
XLogP3.99
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4-bromo-2-[1-(3-methylbut-2-enylamino)propyl]phenol
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CID 83109543
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tert-butyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]acetate
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CID 54959622
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-2-(hydroxymethyl)butyl]amino]propyl]phenol?
The IUPAC name of 4-bromo-2-[1-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propyl]phenol (CID 104925227) is 4-bromo-2-[1-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propyl]phenol?
The canonical SMILES for 4-bromo-2-[1-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propyl]phenol is CCC(NCC(CC)(CC)CO)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propyl]phenol?
The InChIKey is NEAXEXKHXJJIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO2/c1-4-14(13-9-12(17)7-8-15(13)20)18-10-16(5-2,6-3)11-19/h7-9,14,18-20H,4-6,10-11H2,1-3H3.
What are the key properties of 4-bromo-2-[1-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propyl]phenol?
4-bromo-2-[1-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propyl]phenol has a molecular weight of 344.29 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propyl]phenol is sourced from PubChem (CID 104925227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).