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

C10H21NO2 — CID 89358143

IUPAC3-[(2S,3R,4S)-2,4-dimethyloxan-3-yl]oxypropan-1-amine
SMILESC[C@@H]1OCC[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-LPEHRKFASA-N
MW187.28 g/mol
LogP1.17
Rot. Bonds4

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

3-[(2S,3R,4S)-2,4-dimethyloxan-3-yl]oxypropan-1-amine (PubChem CID 89358143) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is 3-[(2S,3R,4S)-2,4-dimethyloxan-3-yl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[(2S,3R,4S)-2,4-dimethyloxan-3-yl]oxypropan-1-amine
PubChem CID89358143
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Name3-[(2S,3R,4S)-2,4-dimethyloxan-3-yl]oxypropan-1-amine
SMILESC[C@@H]1OCC[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-LPEHRKFASA-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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Related Compounds

CID 121552493
CID 121552493
CID 55283846
CID 55283846
CID 58400153
CID 58400153
CID 67314237
CID 67314237
CID 76223475
CID 76223475
CID 89358094
CID 89358094
CID 118566491
CID 118566491
CID 123822796
CID 123822796
CID 163736777
CID 163736777
CID 177091080
CID 177091080
CID 43368319
CID 43368319
CID 43428870
CID 43428870

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4S)-2,4-dimethyloxan-3-yl]oxypropan-1-amine?
The IUPAC name of 3-[(2S,3R,4S)-2,4-dimethyloxan-3-yl]oxypropan-1-amine (CID 89358143) is 3-[(2S,3R,4S)-2,4-dimethyloxan-3-yl]oxypropan-1-amine.
What is the SMILES notation for 3-[(2S,3R,4S)-2,4-dimethyloxan-3-yl]oxypropan-1-amine?
The canonical SMILES for 3-[(2S,3R,4S)-2,4-dimethyloxan-3-yl]oxypropan-1-amine is C[C@@H]1OCC[C@H](C)[C@H]1OCCCN.
What is the InChIKey of 3-[(2S,3R,4S)-2,4-dimethyloxan-3-yl]oxypropan-1-amine?
The InChIKey is LEHLCPNWQPJJJU-LPEHRKFASA-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,4S)-2,4-dimethyloxan-3-yl]oxypropan-1-amine?
3-[(2S,3R,4S)-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,4S)-2,4-dimethyloxan-3-yl]oxypropan-1-amine is sourced from PubChem (CID 89358143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).