[(2S)-butan-2-yl]-[(3-ethoxy-2-prop-2-enoxyphenyl)methyl]azanium

C16H26NO2+ — CID 7993578

IUPAC[(2S)-butan-2-yl]-[(3-ethoxy-2-prop-2-enoxyphenyl)methyl]azanium
SMILESC=CCOc1c(C[NH2+][C@@H](C)CC)cccc1OCC
InChIInChI=1S/C16H25NO2/c1-5-11-19-16-14(12-17-13(4)6-2)9-8-10-15(16)18-7-3/h5,8-10,13,17H,1,6-7,11-12H2,2-4H3/p+1/t13-/m0/s1
InChIKeyZWFUXNJVYHBCSQ-ZDUSSCGKSA-O
MW264.39 g/mol
LogP2.51
Rot. Bonds9

About [(2S)-butan-2-yl]-[(3-ethoxy-2-prop-2-enoxyphenyl)methyl]azanium

[(2S)-butan-2-yl]-[(3-ethoxy-2-prop-2-enoxyphenyl)methyl]azanium (PubChem CID 7993578) has the molecular formula C16H26NO2+ and a molecular weight of 264.39 g/mol. Its IUPAC name is [(2S)-butan-2-yl]-[(3-ethoxy-2-prop-2-enoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name[(2S)-butan-2-yl]-[(3-ethoxy-2-prop-2-enoxyphenyl)methyl]azanium
PubChem CID7993578
Molecular FormulaC16H26NO2+
Molecular Weight264.39 g/mol
Exact Mass264.20
IUPAC Name[(2S)-butan-2-yl]-[(3-ethoxy-2-prop-2-enoxyphenyl)methyl]azanium
SMILESC=CCOc1c(C[NH2+][C@@H](C)CC)cccc1OCC
InChIInChI=1S/C16H25NO2/c1-5-11-19-16-14(12-17-13(4)6-2)9-8-10-15(16)18-7-3/h5,8-10,13,17H,1,6-7,11-12H2,2-4H3/p+1/t13-/m0/s1
InChIKeyZWFUXNJVYHBCSQ-ZDUSSCGKSA-O
XLogP2.51
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl]-[(3-ethoxy-2-prop-2-enoxyphenyl)methyl]azanium?
The IUPAC name of [(2S)-butan-2-yl]-[(3-ethoxy-2-prop-2-enoxyphenyl)methyl]azanium (CID 7993578) is [(2S)-butan-2-yl]-[(3-ethoxy-2-prop-2-enoxyphenyl)methyl]azanium.
What is the SMILES notation for [(2S)-butan-2-yl]-[(3-ethoxy-2-prop-2-enoxyphenyl)methyl]azanium?
The canonical SMILES for [(2S)-butan-2-yl]-[(3-ethoxy-2-prop-2-enoxyphenyl)methyl]azanium is C=CCOc1c(C[NH2+][C@@H](C)CC)cccc1OCC.
What is the InChIKey of [(2S)-butan-2-yl]-[(3-ethoxy-2-prop-2-enoxyphenyl)methyl]azanium?
The InChIKey is ZWFUXNJVYHBCSQ-ZDUSSCGKSA-O. The full InChI is InChI=1S/C16H25NO2/c1-5-11-19-16-14(12-17-13(4)6-2)9-8-10-15(16)18-7-3/h5,8-10,13,17H,1,6-7,11-12H2,2-4H3/p+1/t13-/m0/s1.
What are the key properties of [(2S)-butan-2-yl]-[(3-ethoxy-2-prop-2-enoxyphenyl)methyl]azanium?
[(2S)-butan-2-yl]-[(3-ethoxy-2-prop-2-enoxyphenyl)methyl]azanium has a molecular weight of 264.39 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl]-[(3-ethoxy-2-prop-2-enoxyphenyl)methyl]azanium is sourced from PubChem (CID 7993578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).