4-[1-[4-(furan-2-yl)butan-2-ylamino]ethyl]benzene-1,3-diol

C16H21NO3 — CID 43205361

IUPAC4-[1-[4-(furan-2-yl)butan-2-ylamino]ethyl]benzene-1,3-diol
SMILESCC(CCc1ccco1)NC(C)c1ccc(O)cc1O
InChIInChI=1S/C16H21NO3/c1-11(5-7-14-4-3-9-20-14)17-12(2)15-8-6-13(18)10-16(15)19/h3-4,6,8-12,17-19H,5,7H2,1-2H3
InChIKeyNKJGYGYLLAEKAO-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.36
Rot. Bonds6

About 4-[1-[4-(furan-2-yl)butan-2-ylamino]ethyl]benzene-1,3-diol

4-[1-[4-(furan-2-yl)butan-2-ylamino]ethyl]benzene-1,3-diol (PubChem CID 43205361) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-[1-[4-(furan-2-yl)butan-2-ylamino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-[4-(furan-2-yl)butan-2-ylamino]ethyl]benzene-1,3-diol
PubChem CID43205361
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-[1-[4-(furan-2-yl)butan-2-ylamino]ethyl]benzene-1,3-diol
SMILESCC(CCc1ccco1)NC(C)c1ccc(O)cc1O
InChIInChI=1S/C16H21NO3/c1-11(5-7-14-4-3-9-20-14)17-12(2)15-8-6-13(18)10-16(15)19/h3-4,6,8-12,17-19H,5,7H2,1-2H3
InChIKeyNKJGYGYLLAEKAO-UHFFFAOYSA-N
XLogP3.36
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[4-(furan-2-yl)butan-2-ylamino]ethyl]-5-methoxyphenol
CID 43205399
2-[1-[4-(furan-2-yl)butan-2-ylamino]ethyl]phenol
CID 43205349
4-[1-[[(1S)-1-(furan-2-yl)ethyl]amino]ethyl]benzene-1,3-diol
CID 81403637
4-(furan-2-yl)-N-[(1S)-1-(2-methylphenyl)ethyl]butan-2-amine
CID 81374293
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-(furan-2-yl)butan-2-amine
CID 43121413
4-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]benzene-1,3-diol
CID 54963661
4-(furan-2-yl)-N-(1-phenylethyl)butan-2-amine
CID 43182410
4-(furan-2-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]butan-2-amine
CID 81349893
4-(furan-2-yl)-N-[(1R)-1-(4-methylphenyl)ethyl]butan-2-amine
CID 81349155
4-(furan-2-yl)-N-[(1R)-1-(3-methylphenyl)ethyl]butan-2-amine
CID 81363511
N-[(1S)-1-(4-chlorophenyl)ethyl]-4-(furan-2-yl)butan-2-amine
CID 81352630
N-[(1R)-1-(3-bromophenyl)ethyl]-4-(furan-2-yl)butan-2-amine
CID 81382381

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(furan-2-yl)butan-2-ylamino]ethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-[4-(furan-2-yl)butan-2-ylamino]ethyl]benzene-1,3-diol (CID 43205361) is 4-[1-[4-(furan-2-yl)butan-2-ylamino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-[4-(furan-2-yl)butan-2-ylamino]ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-[4-(furan-2-yl)butan-2-ylamino]ethyl]benzene-1,3-diol is CC(CCc1ccco1)NC(C)c1ccc(O)cc1O.
What is the InChIKey of 4-[1-[4-(furan-2-yl)butan-2-ylamino]ethyl]benzene-1,3-diol?
The InChIKey is NKJGYGYLLAEKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11(5-7-14-4-3-9-20-14)17-12(2)15-8-6-13(18)10-16(15)19/h3-4,6,8-12,17-19H,5,7H2,1-2H3.
What are the key properties of 4-[1-[4-(furan-2-yl)butan-2-ylamino]ethyl]benzene-1,3-diol?
4-[1-[4-(furan-2-yl)butan-2-ylamino]ethyl]benzene-1,3-diol has a molecular weight of 275.35 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(furan-2-yl)butan-2-ylamino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 43205361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).