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

Cambridge id 5421389
CID 782430
4-Bromo-2-[(4-ethyl-1-piperazinyl)methyl]-6-methoxyphenol
CID 783416
F-1700
CID 50188
4-Bromo-2-methoxy-6-(2-thiazolidinyl)phenol
CID 25161120
o-Cresol, 4-bromo-6-methoxy-alpha-(phenethylamino)-, hydrochloride
CID 50184
F-1699
CID 50186
7-Bromo-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine hydrochloride
CID 165942557
Cambridge id 5421407
CID 782432
4-Bromo-2-methoxy-6-[(3-methyl-1-piperidinyl)methyl]phenol
CID 2845801
2-[(2-Bromo-4,5-dimethoxybenzyl)amino]-2-methyl-1-propanol
CID 2989356
Cambridge id 5430735
CID 24099784
2-[(5-Bromo-2-ethoxy-3-methoxybenzyl)amino]ethanol
CID 17157099

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).