N'-[2-[(3S)-3-(3-aminopropylamino)oxolan-2-yl]ethyl]propane-1,3-diamine

C12H28N4O — CID 71017866

IUPACN'-[2-[(3S)-3-(3-aminopropylamino)oxolan-2-yl]ethyl]propane-1,3-diamine
SMILESNCCCNCCC1OCC[C@@H]1NCCCN
InChIInChI=1S/C12H28N4O/c13-5-1-7-15-9-3-12-11(4-10-17-12)16-8-2-6-14/h11-12,15-16H,1-10,13-14H2/t11-,12?/m0/s1
InChIKeyYMQTXBQFVJJBTF-PXYINDEMSA-N
MW244.38 g/mol
LogP-0.59
Rot. Bonds10

About N'-[2-[(3S)-3-(3-aminopropylamino)oxolan-2-yl]ethyl]propane-1,3-diamine

N'-[2-[(3S)-3-(3-aminopropylamino)oxolan-2-yl]ethyl]propane-1,3-diamine (PubChem CID 71017866) has the molecular formula C12H28N4O and a molecular weight of 244.38 g/mol. Its IUPAC name is N'-[2-[(3S)-3-(3-aminopropylamino)oxolan-2-yl]ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-[(3S)-3-(3-aminopropylamino)oxolan-2-yl]ethyl]propane-1,3-diamine
PubChem CID71017866
Molecular FormulaC12H28N4O
Molecular Weight244.38 g/mol
Exact Mass244.23
IUPAC NameN'-[2-[(3S)-3-(3-aminopropylamino)oxolan-2-yl]ethyl]propane-1,3-diamine
SMILESNCCCNCCC1OCC[C@@H]1NCCCN
InChIInChI=1S/C12H28N4O/c13-5-1-7-15-9-3-12-11(4-10-17-12)16-8-2-6-14/h11-12,15-16H,1-10,13-14H2/t11-,12?/m0/s1
InChIKeyYMQTXBQFVJJBTF-PXYINDEMSA-N
XLogP-0.59
TPSA85.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 N'-[2-[(3S)-3-(3-aminopropylamino)oxolan-2-yl]ethyl]propane-1,3-diamine?
The IUPAC name of N'-[2-[(3S)-3-(3-aminopropylamino)oxolan-2-yl]ethyl]propane-1,3-diamine (CID 71017866) is N'-[2-[(3S)-3-(3-aminopropylamino)oxolan-2-yl]ethyl]propane-1,3-diamine.
What is the SMILES notation for N'-[2-[(3S)-3-(3-aminopropylamino)oxolan-2-yl]ethyl]propane-1,3-diamine?
The canonical SMILES for N'-[2-[(3S)-3-(3-aminopropylamino)oxolan-2-yl]ethyl]propane-1,3-diamine is NCCCNCCC1OCC[C@@H]1NCCCN.
What is the InChIKey of N'-[2-[(3S)-3-(3-aminopropylamino)oxolan-2-yl]ethyl]propane-1,3-diamine?
The InChIKey is YMQTXBQFVJJBTF-PXYINDEMSA-N. The full InChI is InChI=1S/C12H28N4O/c13-5-1-7-15-9-3-12-11(4-10-17-12)16-8-2-6-14/h11-12,15-16H,1-10,13-14H2/t11-,12?/m0/s1.
What are the key properties of N'-[2-[(3S)-3-(3-aminopropylamino)oxolan-2-yl]ethyl]propane-1,3-diamine?
N'-[2-[(3S)-3-(3-aminopropylamino)oxolan-2-yl]ethyl]propane-1,3-diamine has a molecular weight of 244.38 g/mol, XLogP of -0.59, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(3S)-3-(3-aminopropylamino)oxolan-2-yl]ethyl]propane-1,3-diamine is sourced from PubChem (CID 71017866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).