(3S)-5-N-[(E)-3-aminoprop-2-enyl]oxane-3,5-diamine

C8H17N3O — CID 126637047

IUPAC(3S)-5-N-[(E)-3-aminoprop-2-enyl]oxane-3,5-diamine
SMILESN/C=C/CNC1COC[C@@H](N)C1
InChIInChI=1S/C8H17N3O/c9-2-1-3-11-8-4-7(10)5-12-6-8/h1-2,7-8,11H,3-6,9-10H2/b2-1+/t7-,8?/m0/s1
InChIKeyAEAGVDLYMNEQFG-KXFKZRRRSA-N
MW171.24 g/mol
LogP-0.84
Rot. Bonds3

About (3S)-5-N-[(E)-3-aminoprop-2-enyl]oxane-3,5-diamine

(3S)-5-N-[(E)-3-aminoprop-2-enyl]oxane-3,5-diamine (PubChem CID 126637047) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is (3S)-5-N-[(E)-3-aminoprop-2-enyl]oxane-3,5-diamine.

Molecular Properties

Compound Name(3S)-5-N-[(E)-3-aminoprop-2-enyl]oxane-3,5-diamine
PubChem CID126637047
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Name(3S)-5-N-[(E)-3-aminoprop-2-enyl]oxane-3,5-diamine
SMILESN/C=C/CNC1COC[C@@H](N)C1
InChIInChI=1S/C8H17N3O/c9-2-1-3-11-8-4-7(10)5-12-6-8/h1-2,7-8,11H,3-6,9-10H2/b2-1+/t7-,8?/m0/s1
InChIKeyAEAGVDLYMNEQFG-KXFKZRRRSA-N
XLogP-0.84
TPSA73.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-N-[(E)-3-aminoprop-2-enyl]oxane-3,5-diamine?
The IUPAC name of (3S)-5-N-[(E)-3-aminoprop-2-enyl]oxane-3,5-diamine (CID 126637047) is (3S)-5-N-[(E)-3-aminoprop-2-enyl]oxane-3,5-diamine.
What is the SMILES notation for (3S)-5-N-[(E)-3-aminoprop-2-enyl]oxane-3,5-diamine?
The canonical SMILES for (3S)-5-N-[(E)-3-aminoprop-2-enyl]oxane-3,5-diamine is N/C=C/CNC1COC[C@@H](N)C1.
What is the InChIKey of (3S)-5-N-[(E)-3-aminoprop-2-enyl]oxane-3,5-diamine?
The InChIKey is AEAGVDLYMNEQFG-KXFKZRRRSA-N. The full InChI is InChI=1S/C8H17N3O/c9-2-1-3-11-8-4-7(10)5-12-6-8/h1-2,7-8,11H,3-6,9-10H2/b2-1+/t7-,8?/m0/s1.
What are the key properties of (3S)-5-N-[(E)-3-aminoprop-2-enyl]oxane-3,5-diamine?
(3S)-5-N-[(E)-3-aminoprop-2-enyl]oxane-3,5-diamine has a molecular weight of 171.24 g/mol, XLogP of -0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-N-[(E)-3-aminoprop-2-enyl]oxane-3,5-diamine is sourced from PubChem (CID 126637047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).