(2S)-3-[(3R)-oxan-3-yl]propane-1,2-diamine

C8H18N2O — CID 70253660

IUPAC(2S)-3-[(3R)-oxan-3-yl]propane-1,2-diamine
SMILESNC[C@@H](N)C[C@H]1CCCOC1
InChIInChI=1S/C8H18N2O/c9-5-8(10)4-7-2-1-3-11-6-7/h7-8H,1-6,9-10H2/t7-,8+/m1/s1
InChIKeyRDQTUTUPODRYBQ-SFYZADRCSA-N
MW158.24 g/mol
LogP0.09
Rot. Bonds3

About (2S)-3-[(3R)-oxan-3-yl]propane-1,2-diamine

(2S)-3-[(3R)-oxan-3-yl]propane-1,2-diamine (PubChem CID 70253660) has the molecular formula C8H18N2O and a molecular weight of 158.24 g/mol. Its IUPAC name is (2S)-3-[(3R)-oxan-3-yl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-3-[(3R)-oxan-3-yl]propane-1,2-diamine
PubChem CID70253660
Molecular FormulaC8H18N2O
Molecular Weight158.24 g/mol
Exact Mass158.14
IUPAC Name(2S)-3-[(3R)-oxan-3-yl]propane-1,2-diamine
SMILESNC[C@@H](N)C[C@H]1CCCOC1
InChIInChI=1S/C8H18N2O/c9-5-8(10)4-7-2-1-3-11-6-7/h7-8H,1-6,9-10H2/t7-,8+/m1/s1
InChIKeyRDQTUTUPODRYBQ-SFYZADRCSA-N
XLogP0.09
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3R)-oxan-3-yl]propane-1,2-diamine?
The IUPAC name of (2S)-3-[(3R)-oxan-3-yl]propane-1,2-diamine (CID 70253660) is (2S)-3-[(3R)-oxan-3-yl]propane-1,2-diamine.
What is the SMILES notation for (2S)-3-[(3R)-oxan-3-yl]propane-1,2-diamine?
The canonical SMILES for (2S)-3-[(3R)-oxan-3-yl]propane-1,2-diamine is NC[C@@H](N)C[C@H]1CCCOC1.
What is the InChIKey of (2S)-3-[(3R)-oxan-3-yl]propane-1,2-diamine?
The InChIKey is RDQTUTUPODRYBQ-SFYZADRCSA-N. The full InChI is InChI=1S/C8H18N2O/c9-5-8(10)4-7-2-1-3-11-6-7/h7-8H,1-6,9-10H2/t7-,8+/m1/s1.
What are the key properties of (2S)-3-[(3R)-oxan-3-yl]propane-1,2-diamine?
(2S)-3-[(3R)-oxan-3-yl]propane-1,2-diamine has a molecular weight of 158.24 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3R)-oxan-3-yl]propane-1,2-diamine is sourced from PubChem (CID 70253660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).