4-bromo-2-[[(2-cyclopentyl-2-hydroxyethyl)amino]methyl]-6-methoxyphenol

C15H22BrNO3 — CID 111425371

IUPAC4-bromo-2-[[(2-cyclopentyl-2-hydroxyethyl)amino]methyl]-6-methoxyphenol
SMILESCOc1cc(Br)cc(CNCC(O)C2CCCC2)c1O
InChIInChI=1S/C15H22BrNO3/c1-20-14-7-12(16)6-11(15(14)19)8-17-9-13(18)10-4-2-3-5-10/h6-7,10,13,17-19H,2-5,8-9H2,1H3
InChIKeyDLLYWGJUAIPVGU-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.80
Rot. Bonds6

About 4-bromo-2-[[(2-cyclopentyl-2-hydroxyethyl)amino]methyl]-6-methoxyphenol

4-bromo-2-[[(2-cyclopentyl-2-hydroxyethyl)amino]methyl]-6-methoxyphenol (PubChem CID 111425371) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is 4-bromo-2-[[(2-cyclopentyl-2-hydroxyethyl)amino]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name4-bromo-2-[[(2-cyclopentyl-2-hydroxyethyl)amino]methyl]-6-methoxyphenol
PubChem CID111425371
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Name4-bromo-2-[[(2-cyclopentyl-2-hydroxyethyl)amino]methyl]-6-methoxyphenol
SMILESCOc1cc(Br)cc(CNCC(O)C2CCCC2)c1O
InChIInChI=1S/C15H22BrNO3/c1-20-14-7-12(16)6-11(15(14)19)8-17-9-13(18)10-4-2-3-5-10/h6-7,10,13,17-19H,2-5,8-9H2,1H3
InChIKeyDLLYWGJUAIPVGU-UHFFFAOYSA-N
XLogP2.80
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-2-[(4,5-dimethoxy-2-methylsulfanylphenyl)methylamino]ethanol
CID 64988404
2-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-5-methoxyphenol
CID 63298601
2-[(1R,2S)-1-amino-2-cyclopentyl-2-hydroxyethyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171264824
2-[(R)-amino(cyclohexyl)methyl]-4-bromo-6-methoxyphenol
CID 171212893
2-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171264826
4-bromo-2-[[[2-(hydroxymethyl)-2-methylcyclopentyl]amino]methyl]-6-methoxyphenol
CID 111468891
2,4-dibromo-6-[(cyclohexylmethylamino)methyl]phenol;hydrochloride
CID 71365544
1-cyclopentyl-2-[(4-methoxy-3-nitrophenyl)methylamino]ethanol
CID 111425458
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propane-1,2-diol
CID 113438661
4-bromo-2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxyphenol
CID 111421705
N-[(5-bromo-2,3-dimethoxyphenyl)methyl]cyclopentanamine
CID 29227748
4-chloro-2-methoxy-6-[(2-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 104663962

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[(2-cyclopentyl-2-hydroxyethyl)amino]methyl]-6-methoxyphenol?
The IUPAC name of 4-bromo-2-[[(2-cyclopentyl-2-hydroxyethyl)amino]methyl]-6-methoxyphenol (CID 111425371) is 4-bromo-2-[[(2-cyclopentyl-2-hydroxyethyl)amino]methyl]-6-methoxyphenol.
What is the SMILES notation for 4-bromo-2-[[(2-cyclopentyl-2-hydroxyethyl)amino]methyl]-6-methoxyphenol?
The canonical SMILES for 4-bromo-2-[[(2-cyclopentyl-2-hydroxyethyl)amino]methyl]-6-methoxyphenol is COc1cc(Br)cc(CNCC(O)C2CCCC2)c1O.
What is the InChIKey of 4-bromo-2-[[(2-cyclopentyl-2-hydroxyethyl)amino]methyl]-6-methoxyphenol?
The InChIKey is DLLYWGJUAIPVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-20-14-7-12(16)6-11(15(14)19)8-17-9-13(18)10-4-2-3-5-10/h6-7,10,13,17-19H,2-5,8-9H2,1H3.
What are the key properties of 4-bromo-2-[[(2-cyclopentyl-2-hydroxyethyl)amino]methyl]-6-methoxyphenol?
4-bromo-2-[[(2-cyclopentyl-2-hydroxyethyl)amino]methyl]-6-methoxyphenol has a molecular weight of 344.25 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[(2-cyclopentyl-2-hydroxyethyl)amino]methyl]-6-methoxyphenol is sourced from PubChem (CID 111425371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).