2-[3-bromo-N-cyclopentyl-4-(hydroxymethyl)anilino]ethanol

C14H20BrNO2 — CID 114060297

IUPAC2-[3-bromo-N-cyclopentyl-4-(hydroxymethyl)anilino]ethanol
SMILESOCCN(c1ccc(CO)c(Br)c1)C1CCCC1
InChIInChI=1S/C14H20BrNO2/c15-14-9-13(6-5-11(14)10-18)16(7-8-17)12-3-1-2-4-12/h5-6,9,12,17-18H,1-4,7-8,10H2
InChIKeyAINHCGFIHVJYOK-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.68
Rot. Bonds5

About 2-[3-bromo-N-cyclopentyl-4-(hydroxymethyl)anilino]ethanol

2-[3-bromo-N-cyclopentyl-4-(hydroxymethyl)anilino]ethanol (PubChem CID 114060297) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-[3-bromo-N-cyclopentyl-4-(hydroxymethyl)anilino]ethanol.

Molecular Properties

Compound Name2-[3-bromo-N-cyclopentyl-4-(hydroxymethyl)anilino]ethanol
PubChem CID114060297
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name2-[3-bromo-N-cyclopentyl-4-(hydroxymethyl)anilino]ethanol
SMILESOCCN(c1ccc(CO)c(Br)c1)C1CCCC1
InChIInChI=1S/C14H20BrNO2/c15-14-9-13(6-5-11(14)10-18)16(7-8-17)12-3-1-2-4-12/h5-6,9,12,17-18H,1-4,7-8,10H2
InChIKeyAINHCGFIHVJYOK-UHFFFAOYSA-N
XLogP2.68
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[cyclopentyl(2-hydroxyethyl)amino]benzaldehyde
CID 114060030
2-bromo-4-[cyclohexyl(2-hydroxyethyl)amino]benzenecarbothioamide
CID 107277590
2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarbothioamide
CID 107278171
2-[4-(aminomethyl)-3-chloro-N-cyclopentylanilino]ethanol
CID 55152420
2-[4-(aminomethyl)-N-cyclopentyl-3-fluoroanilino]ethanol
CID 113295415
2-[4-(aminomethyl)-3-chloro-N-cyclohexylanilino]ethanol
CID 62945689
2-[N-cyclohexyl-3-methyl-4-(methylaminomethyl)anilino]ethanol
CID 62130646
2-[N-cyclohexyl-2-(hydroxymethyl)anilino]ethanol
CID 54994680
2-[N-cyclopentyl-4-fluoro-2-(hydroxymethyl)anilino]ethanol
CID 54994152
2-(4-amino-N-cyclobutylanilino)ethanol
CID 102859463
2-[2-amino-5-[cyclopentyl(2-hydroxyethyl)amino]phenyl]acetonitrile
CID 102624116
2-amino-5-[cyclopentyl(2-hydroxyethyl)amino]benzonitrile
CID 113323912

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-N-cyclopentyl-4-(hydroxymethyl)anilino]ethanol?
The IUPAC name of 2-[3-bromo-N-cyclopentyl-4-(hydroxymethyl)anilino]ethanol (CID 114060297) is 2-[3-bromo-N-cyclopentyl-4-(hydroxymethyl)anilino]ethanol.
What is the SMILES notation for 2-[3-bromo-N-cyclopentyl-4-(hydroxymethyl)anilino]ethanol?
The canonical SMILES for 2-[3-bromo-N-cyclopentyl-4-(hydroxymethyl)anilino]ethanol is OCCN(c1ccc(CO)c(Br)c1)C1CCCC1.
What is the InChIKey of 2-[3-bromo-N-cyclopentyl-4-(hydroxymethyl)anilino]ethanol?
The InChIKey is AINHCGFIHVJYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c15-14-9-13(6-5-11(14)10-18)16(7-8-17)12-3-1-2-4-12/h5-6,9,12,17-18H,1-4,7-8,10H2.
What are the key properties of 2-[3-bromo-N-cyclopentyl-4-(hydroxymethyl)anilino]ethanol?
2-[3-bromo-N-cyclopentyl-4-(hydroxymethyl)anilino]ethanol has a molecular weight of 314.22 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-N-cyclopentyl-4-(hydroxymethyl)anilino]ethanol is sourced from PubChem (CID 114060297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).