2-[1-(but-3-enylamino)ethyl]benzene-1,3-diol

C12H17NO2 — CID 107711262

IUPAC2-[1-(but-3-enylamino)ethyl]benzene-1,3-diol
SMILESC=CCCNC(C)c1c(O)cccc1O
InChIInChI=1S/C12H17NO2/c1-3-4-8-13-9(2)12-10(14)6-5-7-11(12)15/h3,5-7,9,13-15H,1,4,8H2,2H3
InChIKeyNBVILRQGCXPONL-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.32
Rot. Bonds5

About 2-[1-(but-3-enylamino)ethyl]benzene-1,3-diol

2-[1-(but-3-enylamino)ethyl]benzene-1,3-diol (PubChem CID 107711262) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-[1-(but-3-enylamino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-(but-3-enylamino)ethyl]benzene-1,3-diol
PubChem CID107711262
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-[1-(but-3-enylamino)ethyl]benzene-1,3-diol
SMILESC=CCCNC(C)c1c(O)cccc1O
InChIInChI=1S/C12H17NO2/c1-3-4-8-13-9(2)12-10(14)6-5-7-11(12)15/h3,5-7,9,13-15H,1,4,8H2,2H3
InChIKeyNBVILRQGCXPONL-UHFFFAOYSA-N
XLogP2.32
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[1-(prop-2-enylamino)ethyl]benzene-1,3-diol
CID 107710273
N-[1-(2,6-difluorophenyl)ethyl]but-3-en-1-amine
CID 115900114
N-(1-naphthalen-1-ylethyl)but-3-en-1-amine
CID 115899601
N-[(1R)-1-(3-methylphenyl)ethyl]but-3-en-1-amine
CID 81361218
2-[1-(2-ethylsulfinylethylamino)ethyl]benzene-1,3-diol
CID 107711285
N-[(1S)-1-(2-methylphenyl)ethyl]but-3-en-1-amine
CID 81374868
N-[2-[1-(2,6-dihydroxyphenyl)ethylamino]ethyl]-2-methylpropanamide
CID 107710460
2-[1-[(5-hydroxy-4-methylpentyl)amino]ethyl]benzene-1,3-diol
CID 106158212
2-[1-[2-(5-chlorothiophen-2-yl)ethylamino]ethyl]benzene-1,3-diol
CID 106042146
N-[(1S)-1-pyridin-3-ylethyl]but-3-en-1-amine
CID 81404679
N-(2-but-3-enoxyethyl)-1-(2,6-difluorophenyl)ethanamine
CID 113338705
N-[(1R)-1-(4-methoxyphenyl)ethyl]but-3-en-1-amine
CID 71661481

Frequently Asked Questions

What is the IUPAC name of 2-[1-(but-3-enylamino)ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-(but-3-enylamino)ethyl]benzene-1,3-diol (CID 107711262) is 2-[1-(but-3-enylamino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-(but-3-enylamino)ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-(but-3-enylamino)ethyl]benzene-1,3-diol is C=CCCNC(C)c1c(O)cccc1O.
What is the InChIKey of 2-[1-(but-3-enylamino)ethyl]benzene-1,3-diol?
The InChIKey is NBVILRQGCXPONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-4-8-13-9(2)12-10(14)6-5-7-11(12)15/h3,5-7,9,13-15H,1,4,8H2,2H3.
What are the key properties of 2-[1-(but-3-enylamino)ethyl]benzene-1,3-diol?
2-[1-(but-3-enylamino)ethyl]benzene-1,3-diol has a molecular weight of 207.27 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(but-3-enylamino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107711262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).