butyl-[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]azanium

C14H24NO3+ — CID 7815765

IUPACbutyl-[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]azanium
SMILESCCCC[NH2+]C[C@@](C)(O)c1ccc(O)c(CO)c1
InChIInChI=1S/C14H23NO3/c1-3-4-7-15-10-14(2,18)12-5-6-13(17)11(8-12)9-16/h5-6,8,15-18H,3-4,7,9-10H2,1-2H3/p+1/t14-/m1/s1
InChIKeyDAGYIROLCLYAJC-CQSZACIVSA-O
MW254.35 g/mol
LogP0.46
Rot. Bonds7

About butyl-[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]azanium

butyl-[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]azanium (PubChem CID 7815765) has the molecular formula C14H24NO3+ and a molecular weight of 254.35 g/mol. Its IUPAC name is butyl-[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]azanium.

Molecular Properties

Compound Namebutyl-[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]azanium
PubChem CID7815765
Molecular FormulaC14H24NO3+
Molecular Weight254.35 g/mol
Exact Mass254.18
IUPAC Namebutyl-[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]azanium
SMILESCCCC[NH2+]C[C@@](C)(O)c1ccc(O)c(CO)c1
InChIInChI=1S/C14H23NO3/c1-3-4-7-15-10-14(2,18)12-5-6-13(17)11(8-12)9-16/h5-6,8,15-18H,3-4,7,9-10H2,1-2H3/p+1/t14-/m1/s1
InChIKeyDAGYIROLCLYAJC-CQSZACIVSA-O
XLogP0.46
TPSA77.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-hydroxy-3-(hydroxymethyl)phenyl]pentan-2-yl]-2-(hydroxymethyl)phenol
CID 163710554
2-(hydroxymethyl)-4-(8-hydroxy-8-methyl-2-phenylnonan-2-yl)phenol
CID 57199170
4-[4-(4-hydroxy-3-propylphenyl)heptan-4-yl]-2-propylphenol
CID 71712434
2-(hydroxymethyl)phenol;pentane
CID 70619203
2-ethyl-4-(2-methylbutan-2-yl)phenol
CID 13132257
3-(2-hydroxyhexan-2-yl)phenol
CID 21280529
4-tert-butyl-2-[2-[(5-tert-butyl-2-hydroxyphenyl)methyl]prop-2-enyl]phenol
CID 15322598
2-(4-hydroxy-3-methoxyphenyl)-4-methylpentane-2,4-diol
CID 58389383
4-[ethoxy(hydroxy)methyl]-2-(hydroxymethyl)phenol
CID 59700313
4-[2-(4-hydroxy-3-prop-2-enylphenyl)nonan-2-yl]-2-prop-2-enylphenol
CID 139760589
2,2-bis(4-hydroxy-3-propylphenyl)propanoic acid
CID 139823282
4-(2-hydroxyheptan-2-yl)phenol
CID 83075318

Frequently Asked Questions

What is the IUPAC name of butyl-[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]azanium?
The IUPAC name of butyl-[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]azanium (CID 7815765) is butyl-[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]azanium.
What is the SMILES notation for butyl-[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]azanium?
The canonical SMILES for butyl-[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]azanium is CCCC[NH2+]C[C@@](C)(O)c1ccc(O)c(CO)c1.
What is the InChIKey of butyl-[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]azanium?
The InChIKey is DAGYIROLCLYAJC-CQSZACIVSA-O. The full InChI is InChI=1S/C14H23NO3/c1-3-4-7-15-10-14(2,18)12-5-6-13(17)11(8-12)9-16/h5-6,8,15-18H,3-4,7,9-10H2,1-2H3/p+1/t14-/m1/s1.
What are the key properties of butyl-[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]azanium?
butyl-[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]azanium has a molecular weight of 254.35 g/mol, XLogP of 0.46, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]azanium is sourced from PubChem (CID 7815765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).