4-hydroxybutyl-[(3-prop-2-enoxyphenyl)methyl]azanium

C14H22NO2+ — CID 7937283

IUPAC4-hydroxybutyl-[(3-prop-2-enoxyphenyl)methyl]azanium
SMILESC=CCOc1cccc(C[NH2+]CCCCO)c1
InChIInChI=1S/C14H21NO2/c1-2-10-17-14-7-5-6-13(11-14)12-15-8-3-4-9-16/h2,5-7,11,15-16H,1,3-4,8-10,12H2/p+1
InChIKeyAHBRUQCTWKUVAL-UHFFFAOYSA-O
MW236.33 g/mol
LogP1.09
Rot. Bonds9

About 4-hydroxybutyl-[(3-prop-2-enoxyphenyl)methyl]azanium

4-hydroxybutyl-[(3-prop-2-enoxyphenyl)methyl]azanium (PubChem CID 7937283) has the molecular formula C14H22NO2+ and a molecular weight of 236.33 g/mol. Its IUPAC name is 4-hydroxybutyl-[(3-prop-2-enoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name4-hydroxybutyl-[(3-prop-2-enoxyphenyl)methyl]azanium
PubChem CID7937283
Molecular FormulaC14H22NO2+
Molecular Weight236.33 g/mol
Exact Mass236.16
IUPAC Name4-hydroxybutyl-[(3-prop-2-enoxyphenyl)methyl]azanium
SMILESC=CCOc1cccc(C[NH2+]CCCCO)c1
InChIInChI=1S/C14H21NO2/c1-2-10-17-14-7-5-6-13(11-14)12-15-8-3-4-9-16/h2,5-7,11,15-16H,1,3-4,8-10,12H2/p+1
InChIKeyAHBRUQCTWKUVAL-UHFFFAOYSA-O
XLogP1.09
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethoxy)ethyl-[(3-prop-2-enoxyphenyl)methyl]azanium
CID 7937291
4-hydroxybutyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 7937261
1-prop-2-enoxy-3-prop-2-enylbenzene
CID 67362226
cyclopentyl-[(3-prop-2-enoxyphenyl)methyl]azanium
CID 7937281
N-[(3-prop-2-enoxyphenyl)methyl]prop-2-en-1-amine
CID 54849975
ethyl (E)-3-hydroxy-2-[(3-prop-2-enoxyphenyl)methyl]prop-2-enoate
CID 10355343
(3-prop-2-enoxyphenyl)azanium
CID 59822882
3-(4-prop-2-enoxyphenyl)propan-1-ol
CID 54214209
5-[3-(aminomethyl)phenoxy]pentan-1-ol
CID 62228589
bis(3-prop-2-enoxyphenyl) carbonate
CID 175530983
3-ethoxypropyl-[(3-methoxyphenyl)methyl]azanium
CID 4105920
2-methoxyethyl-[(3-phenylmethoxyphenyl)methyl]azanium
CID 7324179

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl-[(3-prop-2-enoxyphenyl)methyl]azanium?
The IUPAC name of 4-hydroxybutyl-[(3-prop-2-enoxyphenyl)methyl]azanium (CID 7937283) is 4-hydroxybutyl-[(3-prop-2-enoxyphenyl)methyl]azanium.
What is the SMILES notation for 4-hydroxybutyl-[(3-prop-2-enoxyphenyl)methyl]azanium?
The canonical SMILES for 4-hydroxybutyl-[(3-prop-2-enoxyphenyl)methyl]azanium is C=CCOc1cccc(C[NH2+]CCCCO)c1.
What is the InChIKey of 4-hydroxybutyl-[(3-prop-2-enoxyphenyl)methyl]azanium?
The InChIKey is AHBRUQCTWKUVAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21NO2/c1-2-10-17-14-7-5-6-13(11-14)12-15-8-3-4-9-16/h2,5-7,11,15-16H,1,3-4,8-10,12H2/p+1.
What are the key properties of 4-hydroxybutyl-[(3-prop-2-enoxyphenyl)methyl]azanium?
4-hydroxybutyl-[(3-prop-2-enoxyphenyl)methyl]azanium has a molecular weight of 236.33 g/mol, XLogP of 1.09, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl-[(3-prop-2-enoxyphenyl)methyl]azanium is sourced from PubChem (CID 7937283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).