(2S,3S)-2-[(2-aminoethylamino)methyl]-4-methyloxolan-3-ol

C8H18N2O2 — CID 58527557

IUPAC(2S,3S)-2-[(2-aminoethylamino)methyl]-4-methyloxolan-3-ol
SMILESCC1CO[C@@H](CNCCN)[C@H]1O
InChIInChI=1S/C8H18N2O2/c1-6-5-12-7(8(6)11)4-10-3-2-9/h6-8,10-11H,2-5,9H2,1H3/t6?,7-,8-/m0/s1
InChIKeyWLUMAAYLCXOASV-ALKRTJFJSA-N
MW174.24 g/mol
LogP-1.07
Rot. Bonds4

About (2S,3S)-2-[(2-aminoethylamino)methyl]-4-methyloxolan-3-ol

(2S,3S)-2-[(2-aminoethylamino)methyl]-4-methyloxolan-3-ol (PubChem CID 58527557) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is (2S,3S)-2-[(2-aminoethylamino)methyl]-4-methyloxolan-3-ol.

Molecular Properties

Compound Name(2S,3S)-2-[(2-aminoethylamino)methyl]-4-methyloxolan-3-ol
PubChem CID58527557
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC Name(2S,3S)-2-[(2-aminoethylamino)methyl]-4-methyloxolan-3-ol
SMILESCC1CO[C@@H](CNCCN)[C@H]1O
InChIInChI=1S/C8H18N2O2/c1-6-5-12-7(8(6)11)4-10-3-2-9/h6-8,10-11H,2-5,9H2,1H3/t6?,7-,8-/m0/s1
InChIKeyWLUMAAYLCXOASV-ALKRTJFJSA-N
XLogP-1.07
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(2-aminoethylamino)methyl]-4-methyloxolan-3-ol?
The IUPAC name of (2S,3S)-2-[(2-aminoethylamino)methyl]-4-methyloxolan-3-ol (CID 58527557) is (2S,3S)-2-[(2-aminoethylamino)methyl]-4-methyloxolan-3-ol.
What is the SMILES notation for (2S,3S)-2-[(2-aminoethylamino)methyl]-4-methyloxolan-3-ol?
The canonical SMILES for (2S,3S)-2-[(2-aminoethylamino)methyl]-4-methyloxolan-3-ol is CC1CO[C@@H](CNCCN)[C@H]1O.
What is the InChIKey of (2S,3S)-2-[(2-aminoethylamino)methyl]-4-methyloxolan-3-ol?
The InChIKey is WLUMAAYLCXOASV-ALKRTJFJSA-N. The full InChI is InChI=1S/C8H18N2O2/c1-6-5-12-7(8(6)11)4-10-3-2-9/h6-8,10-11H,2-5,9H2,1H3/t6?,7-,8-/m0/s1.
What are the key properties of (2S,3S)-2-[(2-aminoethylamino)methyl]-4-methyloxolan-3-ol?
(2S,3S)-2-[(2-aminoethylamino)methyl]-4-methyloxolan-3-ol has a molecular weight of 174.24 g/mol, XLogP of -1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(2-aminoethylamino)methyl]-4-methyloxolan-3-ol is sourced from PubChem (CID 58527557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).