4-[1-[[(1S)-1-(furan-2-yl)ethyl]amino]ethyl]benzene-1,3-diol

C14H17NO3 — CID 81403637

IUPAC4-[1-[[(1S)-1-(furan-2-yl)ethyl]amino]ethyl]benzene-1,3-diol
SMILESCC(N[C@@H](C)c1ccco1)c1ccc(O)cc1O
InChIInChI=1S/C14H17NO3/c1-9(12-6-5-11(16)8-13(12)17)15-10(2)14-4-3-7-18-14/h3-10,15-17H,1-2H3/t9?,10-/m0/s1
InChIKeyHKIDWNFKRAJVTO-AXDSSHIGSA-N
MW247.29 g/mol
LogP3.10
Rot. Bonds4

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

4-[1-[[(1S)-1-(furan-2-yl)ethyl]amino]ethyl]benzene-1,3-diol (PubChem CID 81403637) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-[1-[[(1S)-1-(furan-2-yl)ethyl]amino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-[[(1S)-1-(furan-2-yl)ethyl]amino]ethyl]benzene-1,3-diol
PubChem CID81403637
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name4-[1-[[(1S)-1-(furan-2-yl)ethyl]amino]ethyl]benzene-1,3-diol
SMILESCC(N[C@@H](C)c1ccco1)c1ccc(O)cc1O
InChIInChI=1S/C14H17NO3/c1-9(12-6-5-11(16)8-13(12)17)15-10(2)14-4-3-7-18-14/h3-10,15-17H,1-2H3/t9?,10-/m0/s1
InChIKeyHKIDWNFKRAJVTO-AXDSSHIGSA-N
XLogP3.10
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.10
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

4-[1-[4-(furan-2-yl)butan-2-ylamino]ethyl]benzene-1,3-diol
CID 43205361
5-[1-[[(1S)-1-(furan-2-yl)ethyl]amino]ethyl]benzene-1,3-diol
CID 107706935
4-[1-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethyl]benzene-1,3-diol
CID 81379941
4-[1-(1-thiophen-2-ylethylamino)ethyl]benzene-1,3-diol
CID 43206010
4-[1-[1-(2-methoxyphenyl)ethylamino]ethyl]benzene-1,3-diol
CID 43202083
1-(2,4-difluorophenyl)-N-[(1R)-1-(furan-2-yl)ethyl]ethanamine
CID 81399961
4-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]propyl]phenol
CID 115494501
4-[1-(dicyclopropylmethylamino)ethyl]benzene-1,3-diol
CID 43204126
N-[(1R)-1-(furan-2-yl)ethyl]-1-(2-methoxyphenyl)ethanamine
CID 81402863
2-[1-(2,4-dihydroxyphenyl)ethylamino]propanamide
CID 43545402
(1R)-N-[1-(2,5-difluoro-4-methylphenyl)ethyl]-1-(furan-2-yl)ethanamine
CID 81403834
4-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]benzene-1,3-diol
CID 54963661

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(1S)-1-(furan-2-yl)ethyl]amino]ethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-[[(1S)-1-(furan-2-yl)ethyl]amino]ethyl]benzene-1,3-diol (CID 81403637) is 4-[1-[[(1S)-1-(furan-2-yl)ethyl]amino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-[[(1S)-1-(furan-2-yl)ethyl]amino]ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-[[(1S)-1-(furan-2-yl)ethyl]amino]ethyl]benzene-1,3-diol is CC(N[C@@H](C)c1ccco1)c1ccc(O)cc1O.
What is the InChIKey of 4-[1-[[(1S)-1-(furan-2-yl)ethyl]amino]ethyl]benzene-1,3-diol?
The InChIKey is HKIDWNFKRAJVTO-AXDSSHIGSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9(12-6-5-11(16)8-13(12)17)15-10(2)14-4-3-7-18-14/h3-10,15-17H,1-2H3/t9?,10-/m0/s1.
What are the key properties of 4-[1-[[(1S)-1-(furan-2-yl)ethyl]amino]ethyl]benzene-1,3-diol?
4-[1-[[(1S)-1-(furan-2-yl)ethyl]amino]ethyl]benzene-1,3-diol has a molecular weight of 247.29 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[(1S)-1-(furan-2-yl)ethyl]amino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 81403637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).