(1,3-dihydroxy-2-methylpropan-2-yl)-[(4-prop-2-enoxyphenyl)methyl]azanium

C14H22NO3+ — CID 7959380

IUPAC(1,3-dihydroxy-2-methylpropan-2-yl)-[(4-prop-2-enoxyphenyl)methyl]azanium
SMILESC=CCOc1ccc(C[NH2+]C(C)(CO)CO)cc1
InChIInChI=1S/C14H21NO3/c1-3-8-18-13-6-4-12(5-7-13)9-15-14(2,10-16)11-17/h3-7,15-17H,1,8-11H2,2H3/p+1
InChIKeyAFZBYNADQSJXQH-UHFFFAOYSA-O
MW252.33 g/mol
LogP0.06
Rot. Bonds8

About (1,3-dihydroxy-2-methylpropan-2-yl)-[(4-prop-2-enoxyphenyl)methyl]azanium

(1,3-dihydroxy-2-methylpropan-2-yl)-[(4-prop-2-enoxyphenyl)methyl]azanium (PubChem CID 7959380) has the molecular formula C14H22NO3+ and a molecular weight of 252.33 g/mol. Its IUPAC name is (1,3-dihydroxy-2-methylpropan-2-yl)-[(4-prop-2-enoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name(1,3-dihydroxy-2-methylpropan-2-yl)-[(4-prop-2-enoxyphenyl)methyl]azanium
PubChem CID7959380
Molecular FormulaC14H22NO3+
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name(1,3-dihydroxy-2-methylpropan-2-yl)-[(4-prop-2-enoxyphenyl)methyl]azanium
SMILESC=CCOc1ccc(C[NH2+]C(C)(CO)CO)cc1
InChIInChI=1S/C14H21NO3/c1-3-8-18-13-6-4-12(5-7-13)9-15-14(2,10-16)11-17/h3-7,15-17H,1,8-11H2,2H3/p+1
InChIKeyAFZBYNADQSJXQH-UHFFFAOYSA-O
XLogP0.06
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[(4-prop-2-enoxyphenyl)methylamino]propan-1-ol
CID 2958853
(4-methoxyphenyl)methyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 8636099
4-hydroxybutyl-[(4-prop-2-enoxyphenyl)methyl]azanium
CID 7937261
3-(4-prop-2-enoxyphenyl)propan-1-ol
CID 54214209
(1-hydroxy-2-methylpropan-2-yl)-[(4-methoxyphenyl)methyl]azanium
CID 6994569
2-[4-[(4-prop-2-enoxyphenyl)methylamino]phenyl]ethanol
CID 61238423
2,2-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 61167785
4-[(4-prop-2-enoxyphenyl)methyl]phenol
CID 68636078
4-ethyl-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 29045466
(4-prop-2-enoxyphenyl)methanetriol
CID 57095979
1-prop-2-enoxy-4-[4-(4-prop-2-enylphenyl)phenyl]benzene
CID 67815398
[2-[(4-prop-2-enoxyphenyl)methylamino]phenyl]methanol
CID 43743087

Frequently Asked Questions

What is the IUPAC name of (1,3-dihydroxy-2-methylpropan-2-yl)-[(4-prop-2-enoxyphenyl)methyl]azanium?
The IUPAC name of (1,3-dihydroxy-2-methylpropan-2-yl)-[(4-prop-2-enoxyphenyl)methyl]azanium (CID 7959380) is (1,3-dihydroxy-2-methylpropan-2-yl)-[(4-prop-2-enoxyphenyl)methyl]azanium.
What is the SMILES notation for (1,3-dihydroxy-2-methylpropan-2-yl)-[(4-prop-2-enoxyphenyl)methyl]azanium?
The canonical SMILES for (1,3-dihydroxy-2-methylpropan-2-yl)-[(4-prop-2-enoxyphenyl)methyl]azanium is C=CCOc1ccc(C[NH2+]C(C)(CO)CO)cc1.
What is the InChIKey of (1,3-dihydroxy-2-methylpropan-2-yl)-[(4-prop-2-enoxyphenyl)methyl]azanium?
The InChIKey is AFZBYNADQSJXQH-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21NO3/c1-3-8-18-13-6-4-12(5-7-13)9-15-14(2,10-16)11-17/h3-7,15-17H,1,8-11H2,2H3/p+1.
What are the key properties of (1,3-dihydroxy-2-methylpropan-2-yl)-[(4-prop-2-enoxyphenyl)methyl]azanium?
(1,3-dihydroxy-2-methylpropan-2-yl)-[(4-prop-2-enoxyphenyl)methyl]azanium has a molecular weight of 252.33 g/mol, XLogP of 0.06, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dihydroxy-2-methylpropan-2-yl)-[(4-prop-2-enoxyphenyl)methyl]azanium is sourced from PubChem (CID 7959380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).