benzyl-[(4R)-4-hydroxypent-2-ynyl]-propan-2-ylazanium

C15H22NO+ — CID 2054628

IUPACbenzyl-[(4R)-4-hydroxypent-2-ynyl]-propan-2-ylazanium
SMILESCC(C)[NH+](CC#C[C@@H](C)O)Cc1ccccc1
InChIInChI=1S/C15H21NO/c1-13(2)16(11-7-8-14(3)17)12-15-9-5-4-6-10-15/h4-6,9-10,13-14,17H,11-12H2,1-3H3/p+1/t14-/m1/s1
InChIKeyJESMPIWGMKDYSZ-CQSZACIVSA-O
MW232.35 g/mol
LogP0.86
Rot. Bonds4

About benzyl-[(4R)-4-hydroxypent-2-ynyl]-propan-2-ylazanium

benzyl-[(4R)-4-hydroxypent-2-ynyl]-propan-2-ylazanium (PubChem CID 2054628) has the molecular formula C15H22NO+ and a molecular weight of 232.35 g/mol. Its IUPAC name is benzyl-[(4R)-4-hydroxypent-2-ynyl]-propan-2-ylazanium.

Molecular Properties

Compound Namebenzyl-[(4R)-4-hydroxypent-2-ynyl]-propan-2-ylazanium
PubChem CID2054628
Molecular FormulaC15H22NO+
Molecular Weight232.35 g/mol
Exact Mass232.17
IUPAC Namebenzyl-[(4R)-4-hydroxypent-2-ynyl]-propan-2-ylazanium
SMILESCC(C)[NH+](CC#C[C@@H](C)O)Cc1ccccc1
InChIInChI=1S/C15H21NO/c1-13(2)16(11-7-8-14(3)17)12-15-9-5-4-6-10-15/h4-6,9-10,13-14,17H,11-12H2,1-3H3/p+1/t14-/m1/s1
InChIKeyJESMPIWGMKDYSZ-CQSZACIVSA-O
XLogP0.86
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(dibenzylazaniumyl)propanoate
CID 42201076
2-[[benzyl(propan-2-yl)azaniumyl]methyl]benzoate
CID 42300502
dibenzyl(1,3-dihydroxypropan-2-yl)azanium
CID 86307049
benzyl-[(2S)-3-[(3,4-dimethoxyphenyl)methoxy]-2-hydroxypropyl]-propan-2-ylazanium
CID 7832322
(3S)-2-methyl-8-phenyloct-4-yn-3-ol
CID 11991329
(2S,3S)-3-methyl-4-phenylbutan-2-ol
CID 11194521
benzyl-[(4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-propan-2-ylazanium
CID 2374627
2-[3-[benzyl(propan-2-yl)azaniumyl]propoxy]benzoate
CID 42263380
(3S,4S)-2,4-dimethyl-8-phenyloct-5-yn-3-ol
CID 102598635
dihydroxy-methyl-(1-phenylpropan-2-yl)azanium hydroxide
CID 88698324
sodium;hydride;1-phenylpropan-2-ol
CID 175039142
(4R)-2,2-dimethyl-8-phenyloct-5-yn-4-ol
CID 15880988

Frequently Asked Questions

What is the IUPAC name of benzyl-[(4R)-4-hydroxypent-2-ynyl]-propan-2-ylazanium?
The IUPAC name of benzyl-[(4R)-4-hydroxypent-2-ynyl]-propan-2-ylazanium (CID 2054628) is benzyl-[(4R)-4-hydroxypent-2-ynyl]-propan-2-ylazanium.
What is the SMILES notation for benzyl-[(4R)-4-hydroxypent-2-ynyl]-propan-2-ylazanium?
The canonical SMILES for benzyl-[(4R)-4-hydroxypent-2-ynyl]-propan-2-ylazanium is CC(C)[NH+](CC#C[C@@H](C)O)Cc1ccccc1.
What is the InChIKey of benzyl-[(4R)-4-hydroxypent-2-ynyl]-propan-2-ylazanium?
The InChIKey is JESMPIWGMKDYSZ-CQSZACIVSA-O. The full InChI is InChI=1S/C15H21NO/c1-13(2)16(11-7-8-14(3)17)12-15-9-5-4-6-10-15/h4-6,9-10,13-14,17H,11-12H2,1-3H3/p+1/t14-/m1/s1.
What are the key properties of benzyl-[(4R)-4-hydroxypent-2-ynyl]-propan-2-ylazanium?
benzyl-[(4R)-4-hydroxypent-2-ynyl]-propan-2-ylazanium has a molecular weight of 232.35 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(4R)-4-hydroxypent-2-ynyl]-propan-2-ylazanium is sourced from PubChem (CID 2054628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).