1-[2-bromo-4-[cyclopentylmethyl(methyl)amino]phenyl]ethanol

C15H22BrNO — CID 114069779

IUPAC1-[2-bromo-4-[cyclopentylmethyl(methyl)amino]phenyl]ethanol
SMILESCC(O)c1ccc(N(C)CC2CCCC2)cc1Br
InChIInChI=1S/C15H22BrNO/c1-11(18)14-8-7-13(9-15(14)16)17(2)10-12-5-3-4-6-12/h7-9,11-12,18H,3-6,10H2,1-2H3
InChIKeyYZRUHTQTEWSALB-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.13
Rot. Bonds4

About 1-[2-bromo-4-[cyclopentylmethyl(methyl)amino]phenyl]ethanol

1-[2-bromo-4-[cyclopentylmethyl(methyl)amino]phenyl]ethanol (PubChem CID 114069779) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 1-[2-bromo-4-[cyclopentylmethyl(methyl)amino]phenyl]ethanol.

Molecular Properties

Compound Name1-[2-bromo-4-[cyclopentylmethyl(methyl)amino]phenyl]ethanol
PubChem CID114069779
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name1-[2-bromo-4-[cyclopentylmethyl(methyl)amino]phenyl]ethanol
SMILESCC(O)c1ccc(N(C)CC2CCCC2)cc1Br
InChIInChI=1S/C15H22BrNO/c1-11(18)14-8-7-13(9-15(14)16)17(2)10-12-5-3-4-6-12/h7-9,11-12,18H,3-6,10H2,1-2H3
InChIKeyYZRUHTQTEWSALB-UHFFFAOYSA-N
XLogP4.13
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[2-bromo-4-[cyclobutylmethyl(ethyl)amino]phenyl]ethanol
CID 114069882
2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarbothioamide
CID 107277750
(1S)-1-[2-[cyclopentylmethyl(methyl)amino]phenyl]ethanol
CID 55247704
(1S)-1-[2-[cyclohexylmethyl(methyl)amino]phenyl]ethanol
CID 78940236
1-[3-bromo-4-[cyclobutylmethyl(methyl)amino]phenyl]ethanol
CID 62912014
5-[cyclopentylmethyl(methyl)amino]-2-[1-(propylamino)ethyl]phenol
CID 79591221
2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarboximidamide
CID 107279277
1-[2-bromo-4-[butyl(cyclopropyl)amino]phenyl]ethanol
CID 114069706
1-[2-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanol
CID 114069658
N-(cyclopentylmethyl)-4-(ethylaminomethyl)-N,3-dimethylaniline
CID 63630730
5-bromo-N-(cyclopentylmethyl)-N-methylpyridin-3-amine
CID 115657325
3-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-[(2-methylcyclopropyl)methyl]aniline
CID 114069158

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-[cyclopentylmethyl(methyl)amino]phenyl]ethanol?
The IUPAC name of 1-[2-bromo-4-[cyclopentylmethyl(methyl)amino]phenyl]ethanol (CID 114069779) is 1-[2-bromo-4-[cyclopentylmethyl(methyl)amino]phenyl]ethanol.
What is the SMILES notation for 1-[2-bromo-4-[cyclopentylmethyl(methyl)amino]phenyl]ethanol?
The canonical SMILES for 1-[2-bromo-4-[cyclopentylmethyl(methyl)amino]phenyl]ethanol is CC(O)c1ccc(N(C)CC2CCCC2)cc1Br.
What is the InChIKey of 1-[2-bromo-4-[cyclopentylmethyl(methyl)amino]phenyl]ethanol?
The InChIKey is YZRUHTQTEWSALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-11(18)14-8-7-13(9-15(14)16)17(2)10-12-5-3-4-6-12/h7-9,11-12,18H,3-6,10H2,1-2H3.
What are the key properties of 1-[2-bromo-4-[cyclopentylmethyl(methyl)amino]phenyl]ethanol?
1-[2-bromo-4-[cyclopentylmethyl(methyl)amino]phenyl]ethanol has a molecular weight of 312.25 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-[cyclopentylmethyl(methyl)amino]phenyl]ethanol is sourced from PubChem (CID 114069779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).