(2S)-1-[1-(2,5-dimethylfuran-3-yl)ethylamino]-3-methoxypropan-2-ol

C12H21NO3 — CID 91660444

IUPAC(2S)-1-[1-(2,5-dimethylfuran-3-yl)ethylamino]-3-methoxypropan-2-ol
SMILESCOC[C@@H](O)CNC(C)c1cc(C)oc1C
InChIInChI=1S/C12H21NO3/c1-8-5-12(10(3)16-8)9(2)13-6-11(14)7-15-4/h5,9,11,13-14H,6-7H2,1-4H3/t9?,11-/m0/s1
InChIKeyBKTGPACBUSIXSN-UMJHXOGRSA-N
MW227.30 g/mol
LogP1.55
Rot. Bonds6

About (2S)-1-[1-(2,5-dimethylfuran-3-yl)ethylamino]-3-methoxypropan-2-ol

(2S)-1-[1-(2,5-dimethylfuran-3-yl)ethylamino]-3-methoxypropan-2-ol (PubChem CID 91660444) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (2S)-1-[1-(2,5-dimethylfuran-3-yl)ethylamino]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[1-(2,5-dimethylfuran-3-yl)ethylamino]-3-methoxypropan-2-ol
PubChem CID91660444
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(2S)-1-[1-(2,5-dimethylfuran-3-yl)ethylamino]-3-methoxypropan-2-ol
SMILESCOC[C@@H](O)CNC(C)c1cc(C)oc1C
InChIInChI=1S/C12H21NO3/c1-8-5-12(10(3)16-8)9(2)13-6-11(14)7-15-4/h5,9,11,13-14H,6-7H2,1-4H3/t9?,11-/m0/s1
InChIKeyBKTGPACBUSIXSN-UMJHXOGRSA-N
XLogP1.55
TPSA54.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-(2,5-dimethylfuran-3-yl)ethylamino]-3-methoxypropan-2-ol?
The IUPAC name of (2S)-1-[1-(2,5-dimethylfuran-3-yl)ethylamino]-3-methoxypropan-2-ol (CID 91660444) is (2S)-1-[1-(2,5-dimethylfuran-3-yl)ethylamino]-3-methoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[1-(2,5-dimethylfuran-3-yl)ethylamino]-3-methoxypropan-2-ol?
The canonical SMILES for (2S)-1-[1-(2,5-dimethylfuran-3-yl)ethylamino]-3-methoxypropan-2-ol is COC[C@@H](O)CNC(C)c1cc(C)oc1C.
What is the InChIKey of (2S)-1-[1-(2,5-dimethylfuran-3-yl)ethylamino]-3-methoxypropan-2-ol?
The InChIKey is BKTGPACBUSIXSN-UMJHXOGRSA-N. The full InChI is InChI=1S/C12H21NO3/c1-8-5-12(10(3)16-8)9(2)13-6-11(14)7-15-4/h5,9,11,13-14H,6-7H2,1-4H3/t9?,11-/m0/s1.
What are the key properties of (2S)-1-[1-(2,5-dimethylfuran-3-yl)ethylamino]-3-methoxypropan-2-ol?
(2S)-1-[1-(2,5-dimethylfuran-3-yl)ethylamino]-3-methoxypropan-2-ol has a molecular weight of 227.30 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-(2,5-dimethylfuran-3-yl)ethylamino]-3-methoxypropan-2-ol is sourced from PubChem (CID 91660444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).