3-[(2S,3R)-2,4-dimethyloxan-3-yl]oxypropan-1-amine

C10H21NO2 — CID 163736777

IUPAC3-[(2S,3R)-2,4-dimethyloxan-3-yl]oxypropan-1-amine
SMILESCC1CCO[C@@H](C)[C@@H]1OCCCN
InChIInChI=1S/C10H21NO2/c1-8-4-7-12-9(2)10(8)13-6-3-5-11/h8-10H,3-7,11H2,1-2H3/t8?,9-,10+/m0/s1
InChIKeyLEHLCPNWQPJJJU-CBMCFHRWSA-N
MW187.28 g/mol
LogP1.17
Rot. Bonds4

About 3-[(2S,3R)-2,4-dimethyloxan-3-yl]oxypropan-1-amine

3-[(2S,3R)-2,4-dimethyloxan-3-yl]oxypropan-1-amine (PubChem CID 163736777) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is 3-[(2S,3R)-2,4-dimethyloxan-3-yl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[(2S,3R)-2,4-dimethyloxan-3-yl]oxypropan-1-amine
PubChem CID163736777
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Name3-[(2S,3R)-2,4-dimethyloxan-3-yl]oxypropan-1-amine
SMILESCC1CCO[C@@H](C)[C@@H]1OCCCN
InChIInChI=1S/C10H21NO2/c1-8-4-7-12-9(2)10(8)13-6-3-5-11/h8-10H,3-7,11H2,1-2H3/t8?,9-,10+/m0/s1
InChIKeyLEHLCPNWQPJJJU-CBMCFHRWSA-N
XLogP1.17
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[(2S,3R)-2,4-dimethyloxan-3-yl]oxypropan-1-amine?
The IUPAC name of 3-[(2S,3R)-2,4-dimethyloxan-3-yl]oxypropan-1-amine (CID 163736777) is 3-[(2S,3R)-2,4-dimethyloxan-3-yl]oxypropan-1-amine.
What is the SMILES notation for 3-[(2S,3R)-2,4-dimethyloxan-3-yl]oxypropan-1-amine?
The canonical SMILES for 3-[(2S,3R)-2,4-dimethyloxan-3-yl]oxypropan-1-amine is CC1CCO[C@@H](C)[C@@H]1OCCCN.
What is the InChIKey of 3-[(2S,3R)-2,4-dimethyloxan-3-yl]oxypropan-1-amine?
The InChIKey is LEHLCPNWQPJJJU-CBMCFHRWSA-N. The full InChI is InChI=1S/C10H21NO2/c1-8-4-7-12-9(2)10(8)13-6-3-5-11/h8-10H,3-7,11H2,1-2H3/t8?,9-,10+/m0/s1.
What are the key properties of 3-[(2S,3R)-2,4-dimethyloxan-3-yl]oxypropan-1-amine?
3-[(2S,3R)-2,4-dimethyloxan-3-yl]oxypropan-1-amine has a molecular weight of 187.28 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R)-2,4-dimethyloxan-3-yl]oxypropan-1-amine is sourced from PubChem (CID 163736777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).