5-[1-(4-aminobutylamino)ethyl]benzene-1,3-diol

C12H20N2O2 — CID 107706031

IUPAC5-[1-(4-aminobutylamino)ethyl]benzene-1,3-diol
SMILESCC(NCCCCN)c1cc(O)cc(O)c1
InChIInChI=1S/C12H20N2O2/c1-9(14-5-3-2-4-13)10-6-11(15)8-12(16)7-10/h6-9,14-16H,2-5,13H2,1H3
InChIKeyQZNLXLWTGFWKKE-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.49
Rot. Bonds6

About 5-[1-(4-aminobutylamino)ethyl]benzene-1,3-diol

5-[1-(4-aminobutylamino)ethyl]benzene-1,3-diol (PubChem CID 107706031) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 5-[1-(4-aminobutylamino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[1-(4-aminobutylamino)ethyl]benzene-1,3-diol
PubChem CID107706031
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name5-[1-(4-aminobutylamino)ethyl]benzene-1,3-diol
SMILESCC(NCCCCN)c1cc(O)cc(O)c1
InChIInChI=1S/C12H20N2O2/c1-9(14-5-3-2-4-13)10-6-11(15)8-12(16)7-10/h6-9,14-16H,2-5,13H2,1H3
InChIKeyQZNLXLWTGFWKKE-UHFFFAOYSA-N
XLogP1.49
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(3,5-dihydroxyphenyl)ethylamino]pentanamide
CID 106234521
4-[1-(3-aminopropylamino)ethyl]phenol
CID 60889322
5-[1-(4-hydroxypentylamino)ethyl]benzene-1,3-diol
CID 114146378
5-[1-[3-[methyl(propan-2-yl)amino]propylamino]ethyl]benzene-1,3-diol
CID 106040787
5-[1-[4-(2-methoxyethoxy)butylamino]ethyl]benzene-1,3-diol
CID 107707175
5-[1-(2-methylsulfanylethylamino)ethyl]benzene-1,3-diol
CID 107706581
2-[1-(3,5-dihydroxyphenyl)ethylamino]ethanesulfonamide
CID 107705457
5-[1-(3-cyclopentylpropylamino)ethyl]benzene-1,3-diol
CID 106008779
4-[1-(2-aminoethylamino)ethyl]phenol
CID 60887563
5-[1-(3,3,3-trifluoropropylamino)ethyl]benzene-1,3-diol
CID 107706521
N'-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]butane-1,4-diamine
CID 60893434
N'-[1-(4-chlorophenyl)ethyl]propane-1,3-diamine
CID 60889323

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-aminobutylamino)ethyl]benzene-1,3-diol?
The IUPAC name of 5-[1-(4-aminobutylamino)ethyl]benzene-1,3-diol (CID 107706031) is 5-[1-(4-aminobutylamino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 5-[1-(4-aminobutylamino)ethyl]benzene-1,3-diol?
The canonical SMILES for 5-[1-(4-aminobutylamino)ethyl]benzene-1,3-diol is CC(NCCCCN)c1cc(O)cc(O)c1.
What is the InChIKey of 5-[1-(4-aminobutylamino)ethyl]benzene-1,3-diol?
The InChIKey is QZNLXLWTGFWKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-9(14-5-3-2-4-13)10-6-11(15)8-12(16)7-10/h6-9,14-16H,2-5,13H2,1H3.
What are the key properties of 5-[1-(4-aminobutylamino)ethyl]benzene-1,3-diol?
5-[1-(4-aminobutylamino)ethyl]benzene-1,3-diol has a molecular weight of 224.30 g/mol, XLogP of 1.49, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-aminobutylamino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107706031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).