4-[(3-ethylhex-5-enylamino)methyl]benzene-1,2-diol

C15H23NO2 — CID 134232488

IUPAC4-[(3-ethylhex-5-enylamino)methyl]benzene-1,2-diol
SMILESC=CCC(CC)CCNCc1ccc(O)c(O)c1
InChIInChI=1S/C15H23NO2/c1-3-5-12(4-2)8-9-16-11-13-6-7-14(17)15(18)10-13/h3,6-7,10,12,16-18H,1,4-5,8-9,11H2,2H3
InChIKeyQUTZCBGMFNARKG-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.18
Rot. Bonds8

About 4-[(3-ethylhex-5-enylamino)methyl]benzene-1,2-diol

4-[(3-ethylhex-5-enylamino)methyl]benzene-1,2-diol (PubChem CID 134232488) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 4-[(3-ethylhex-5-enylamino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(3-ethylhex-5-enylamino)methyl]benzene-1,2-diol
PubChem CID134232488
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name4-[(3-ethylhex-5-enylamino)methyl]benzene-1,2-diol
SMILESC=CCC(CC)CCNCc1ccc(O)c(O)c1
InChIInChI=1S/C15H23NO2/c1-3-5-12(4-2)8-9-16-11-13-6-7-14(17)15(18)10-13/h3,6-7,10,12,16-18H,1,4-5,8-9,11H2,2H3
InChIKeyQUTZCBGMFNARKG-UHFFFAOYSA-N
XLogP3.18
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethylhex-5-enylamino)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(3-ethylhex-5-enylamino)methyl]benzene-1,2-diol (CID 134232488) is 4-[(3-ethylhex-5-enylamino)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(3-ethylhex-5-enylamino)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(3-ethylhex-5-enylamino)methyl]benzene-1,2-diol is C=CCC(CC)CCNCc1ccc(O)c(O)c1.
What is the InChIKey of 4-[(3-ethylhex-5-enylamino)methyl]benzene-1,2-diol?
The InChIKey is QUTZCBGMFNARKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-3-5-12(4-2)8-9-16-11-13-6-7-14(17)15(18)10-13/h3,6-7,10,12,16-18H,1,4-5,8-9,11H2,2H3.
What are the key properties of 4-[(3-ethylhex-5-enylamino)methyl]benzene-1,2-diol?
4-[(3-ethylhex-5-enylamino)methyl]benzene-1,2-diol has a molecular weight of 249.35 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethylhex-5-enylamino)methyl]benzene-1,2-diol is sourced from PubChem (CID 134232488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).