(3-ethoxy-4-prop-2-enoxyphenyl)methyl-[(2S)-2-hydroxypropyl]azanium

C15H24NO3+ — CID 7991499

IUPAC(3-ethoxy-4-prop-2-enoxyphenyl)methyl-[(2S)-2-hydroxypropyl]azanium
SMILESC=CCOc1ccc(C[NH2+]C[C@H](C)O)cc1OCC
InChIInChI=1S/C15H23NO3/c1-4-8-19-14-7-6-13(9-15(14)18-5-2)11-16-10-12(3)17/h4,6-7,9,12,16-17H,1,5,8,10-11H2,2-3H3/p+1/t12-/m0/s1
InChIKeyBFUGMJSMSOWOSZ-LBPRGKRZSA-O
MW266.36 g/mol
LogP1.09
Rot. Bonds9

About (3-ethoxy-4-prop-2-enoxyphenyl)methyl-[(2S)-2-hydroxypropyl]azanium

(3-ethoxy-4-prop-2-enoxyphenyl)methyl-[(2S)-2-hydroxypropyl]azanium (PubChem CID 7991499) has the molecular formula C15H24NO3+ and a molecular weight of 266.36 g/mol. Its IUPAC name is (3-ethoxy-4-prop-2-enoxyphenyl)methyl-[(2S)-2-hydroxypropyl]azanium.

Molecular Properties

Compound Name(3-ethoxy-4-prop-2-enoxyphenyl)methyl-[(2S)-2-hydroxypropyl]azanium
PubChem CID7991499
Molecular FormulaC15H24NO3+
Molecular Weight266.36 g/mol
Exact Mass266.18
IUPAC Name(3-ethoxy-4-prop-2-enoxyphenyl)methyl-[(2S)-2-hydroxypropyl]azanium
SMILESC=CCOc1ccc(C[NH2+]C[C@H](C)O)cc1OCC
InChIInChI=1S/C15H23NO3/c1-4-8-19-14-7-6-13(9-15(14)18-5-2)11-16-10-12(3)17/h4,6-7,9,12,16-17H,1,5,8,10-11H2,2-3H3/p+1/t12-/m0/s1
InChIKeyBFUGMJSMSOWOSZ-LBPRGKRZSA-O
XLogP1.09
TPSA55.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]azanium
CID 7951691
(3-ethoxy-4-prop-2-enoxyphenyl)methyl-[(4-methoxyphenyl)methyl]azanium
CID 7380519
(2R)-1-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]propan-2-ol
CID 7991496
(3-ethoxy-4-prop-2-enoxyphenyl)methyl-(furan-2-ylmethyl)azanium
CID 7458277
(2S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butan-1-ol
CID 7993249
2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]-2-methylpropan-1-ol
CID 4109207
3-(3-ethoxy-4-prop-2-enoxyphenyl)-N-ethylpropanamide
CID 58655109
1-(3-ethoxy-4-propoxyphenyl)propan-2-ol
CID 82161162
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine;hydrochloride
CID 2959787
4-ethoxy-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]aniline
CID 126126146
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylbutan-1-amine;hydrochloride
CID 17156010
3-[3,4-bis(prop-2-enoxy)phenyl]-2-hydroxypropanoic acid
CID 10956821

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-4-prop-2-enoxyphenyl)methyl-[(2S)-2-hydroxypropyl]azanium?
The IUPAC name of (3-ethoxy-4-prop-2-enoxyphenyl)methyl-[(2S)-2-hydroxypropyl]azanium (CID 7991499) is (3-ethoxy-4-prop-2-enoxyphenyl)methyl-[(2S)-2-hydroxypropyl]azanium.
What is the SMILES notation for (3-ethoxy-4-prop-2-enoxyphenyl)methyl-[(2S)-2-hydroxypropyl]azanium?
The canonical SMILES for (3-ethoxy-4-prop-2-enoxyphenyl)methyl-[(2S)-2-hydroxypropyl]azanium is C=CCOc1ccc(C[NH2+]C[C@H](C)O)cc1OCC.
What is the InChIKey of (3-ethoxy-4-prop-2-enoxyphenyl)methyl-[(2S)-2-hydroxypropyl]azanium?
The InChIKey is BFUGMJSMSOWOSZ-LBPRGKRZSA-O. The full InChI is InChI=1S/C15H23NO3/c1-4-8-19-14-7-6-13(9-15(14)18-5-2)11-16-10-12(3)17/h4,6-7,9,12,16-17H,1,5,8,10-11H2,2-3H3/p+1/t12-/m0/s1.
What are the key properties of (3-ethoxy-4-prop-2-enoxyphenyl)methyl-[(2S)-2-hydroxypropyl]azanium?
(3-ethoxy-4-prop-2-enoxyphenyl)methyl-[(2S)-2-hydroxypropyl]azanium has a molecular weight of 266.36 g/mol, XLogP of 1.09, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-4-prop-2-enoxyphenyl)methyl-[(2S)-2-hydroxypropyl]azanium is sourced from PubChem (CID 7991499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).