[1-[3-[[(1S)-2-(4-bromophenyl)-1-cyclobutylethyl]amino]propyl]triazol-4-yl]methanol

C18H25BrN4O — CID 164642336

IUPAC[1-[3-[[(1S)-2-(4-bromophenyl)-1-cyclobutylethyl]amino]propyl]triazol-4-yl]methanol
SMILESOCc1cn(CCCN[C@@H](Cc2ccc(Br)cc2)C2CCC2)nn1
InChIInChI=1S/C18H25BrN4O/c19-16-7-5-14(6-8-16)11-18(15-3-1-4-15)20-9-2-10-23-12-17(13-24)21-22-23/h5-8,12,15,18,20,24H,1-4,9-11,13H2/t18-/m0/s1
InChIKeyNELKPTZDSXTQMI-SFHVURJKSA-N
MW393.33 g/mol
LogP2.92
Rot. Bonds9

About [1-[3-[[(1S)-2-(4-bromophenyl)-1-cyclobutylethyl]amino]propyl]triazol-4-yl]methanol

[1-[3-[[(1S)-2-(4-bromophenyl)-1-cyclobutylethyl]amino]propyl]triazol-4-yl]methanol (PubChem CID 164642336) has the molecular formula C18H25BrN4O and a molecular weight of 393.33 g/mol. Its IUPAC name is [1-[3-[[(1S)-2-(4-bromophenyl)-1-cyclobutylethyl]amino]propyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[3-[[(1S)-2-(4-bromophenyl)-1-cyclobutylethyl]amino]propyl]triazol-4-yl]methanol
PubChem CID164642336
Molecular FormulaC18H25BrN4O
Molecular Weight393.33 g/mol
Exact Mass392.12
IUPAC Name[1-[3-[[(1S)-2-(4-bromophenyl)-1-cyclobutylethyl]amino]propyl]triazol-4-yl]methanol
SMILESOCc1cn(CCCN[C@@H](Cc2ccc(Br)cc2)C2CCC2)nn1
InChIInChI=1S/C18H25BrN4O/c19-16-7-5-14(6-8-16)11-18(15-3-1-4-15)20-9-2-10-23-12-17(13-24)21-22-23/h5-8,12,15,18,20,24H,1-4,9-11,13H2/t18-/m0/s1
InChIKeyNELKPTZDSXTQMI-SFHVURJKSA-N
XLogP2.92
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[[(1S)-2-(4-bromophenyl)-1-cyclobutylethyl]amino]propyl]triazol-4-yl]methanol?
The IUPAC name of [1-[3-[[(1S)-2-(4-bromophenyl)-1-cyclobutylethyl]amino]propyl]triazol-4-yl]methanol (CID 164642336) is [1-[3-[[(1S)-2-(4-bromophenyl)-1-cyclobutylethyl]amino]propyl]triazol-4-yl]methanol.
What is the SMILES notation for [1-[3-[[(1S)-2-(4-bromophenyl)-1-cyclobutylethyl]amino]propyl]triazol-4-yl]methanol?
The canonical SMILES for [1-[3-[[(1S)-2-(4-bromophenyl)-1-cyclobutylethyl]amino]propyl]triazol-4-yl]methanol is OCc1cn(CCCN[C@@H](Cc2ccc(Br)cc2)C2CCC2)nn1.
What is the InChIKey of [1-[3-[[(1S)-2-(4-bromophenyl)-1-cyclobutylethyl]amino]propyl]triazol-4-yl]methanol?
The InChIKey is NELKPTZDSXTQMI-SFHVURJKSA-N. The full InChI is InChI=1S/C18H25BrN4O/c19-16-7-5-14(6-8-16)11-18(15-3-1-4-15)20-9-2-10-23-12-17(13-24)21-22-23/h5-8,12,15,18,20,24H,1-4,9-11,13H2/t18-/m0/s1.
What are the key properties of [1-[3-[[(1S)-2-(4-bromophenyl)-1-cyclobutylethyl]amino]propyl]triazol-4-yl]methanol?
[1-[3-[[(1S)-2-(4-bromophenyl)-1-cyclobutylethyl]amino]propyl]triazol-4-yl]methanol has a molecular weight of 393.33 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[[(1S)-2-(4-bromophenyl)-1-cyclobutylethyl]amino]propyl]triazol-4-yl]methanol is sourced from PubChem (CID 164642336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).