2-[1-(2-but-3-enoxyethylamino)ethyl]benzene-1,4-diol

C14H21NO3 — CID 114183605

IUPAC2-[1-(2-but-3-enoxyethylamino)ethyl]benzene-1,4-diol
SMILESC=CCCOCCNC(C)c1cc(O)ccc1O
InChIInChI=1S/C14H21NO3/c1-3-4-8-18-9-7-15-11(2)13-10-12(16)5-6-14(13)17/h3,5-6,10-11,15-17H,1,4,7-9H2,2H3
InChIKeyCBOHIVFXLNNRJA-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.34
Rot. Bonds8

About 2-[1-(2-but-3-enoxyethylamino)ethyl]benzene-1,4-diol

2-[1-(2-but-3-enoxyethylamino)ethyl]benzene-1,4-diol (PubChem CID 114183605) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[1-(2-but-3-enoxyethylamino)ethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[1-(2-but-3-enoxyethylamino)ethyl]benzene-1,4-diol
PubChem CID114183605
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-[1-(2-but-3-enoxyethylamino)ethyl]benzene-1,4-diol
SMILESC=CCCOCCNC(C)c1cc(O)ccc1O
InChIInChI=1S/C14H21NO3/c1-3-4-8-18-9-7-15-11(2)13-10-12(16)5-6-14(13)17/h3,5-6,10-11,15-17H,1,4,7-9H2,2H3
InChIKeyCBOHIVFXLNNRJA-UHFFFAOYSA-N
XLogP2.34
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-alpha-(((1-methylethyl)amino)methyl)benzenemethanol
CID 19136
2-{[(1-Phenylethyl)amino]methyl}phenol
CID 3669487
2-[(Butylamino)methyl]phenol
CID 487839
2,5-Bis[(cyclohexylamino)methyl]benzene-1,4-diol
CID 241217
2-({[2-(2,5-Dimethoxyphenyl)ethyl]amino}methyl)phenol
CID 71424713
2-(((3S,6S)-6-Benzhydryltetrahydro-2H-pyran-3-ylamino)methyl)phenol
CID 52951853
3-((((3S,6S)-6-Benzhydryltetrahydro-2H-pyran-3-yl)amino)methyl)phenol
CID 52951855
2-[(Cyclohexylamino)methyl]-5-methyl-phenol
CID 82676100
2-[1-(Benzylamino)ethyl]phenol
CID 2731803
Benzenemethanol, 3-hydroxy-alpha-(((1-methylethyl)amino)methyl)-, hydrochloride
CID 41530
o-Cresol, alpha-(hexylamino)-
CID 60211
o-Cresol, alpha-(decylamino)-
CID 60212

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-but-3-enoxyethylamino)ethyl]benzene-1,4-diol?
The IUPAC name of 2-[1-(2-but-3-enoxyethylamino)ethyl]benzene-1,4-diol (CID 114183605) is 2-[1-(2-but-3-enoxyethylamino)ethyl]benzene-1,4-diol.
What is the SMILES notation for 2-[1-(2-but-3-enoxyethylamino)ethyl]benzene-1,4-diol?
The canonical SMILES for 2-[1-(2-but-3-enoxyethylamino)ethyl]benzene-1,4-diol is C=CCCOCCNC(C)c1cc(O)ccc1O.
What is the InChIKey of 2-[1-(2-but-3-enoxyethylamino)ethyl]benzene-1,4-diol?
The InChIKey is CBOHIVFXLNNRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-4-8-18-9-7-15-11(2)13-10-12(16)5-6-14(13)17/h3,5-6,10-11,15-17H,1,4,7-9H2,2H3.
What are the key properties of 2-[1-(2-but-3-enoxyethylamino)ethyl]benzene-1,4-diol?
2-[1-(2-but-3-enoxyethylamino)ethyl]benzene-1,4-diol has a molecular weight of 251.33 g/mol, XLogP of 2.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-but-3-enoxyethylamino)ethyl]benzene-1,4-diol is sourced from PubChem (CID 114183605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).