N'-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]propane-1,3-diamine

C9H19N3O — CID 90894278

IUPACN'-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]propane-1,3-diamine
SMILESNCCCNCC1C=CC(N)CO1
InChIInChI=1S/C9H19N3O/c10-4-1-5-12-6-9-3-2-8(11)7-13-9/h2-3,8-9,12H,1,4-7,10-11H2
InChIKeyCRPMYQADCWUTGS-UHFFFAOYSA-N
MW185.27 g/mol
LogP-0.79
Rot. Bonds5

About N'-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]propane-1,3-diamine

N'-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]propane-1,3-diamine (PubChem CID 90894278) has the molecular formula C9H19N3O and a molecular weight of 185.27 g/mol. Its IUPAC name is N'-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]propane-1,3-diamine
PubChem CID90894278
Molecular FormulaC9H19N3O
Molecular Weight185.27 g/mol
Exact Mass185.15
IUPAC NameN'-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]propane-1,3-diamine
SMILESNCCCNCC1C=CC(N)CO1
InChIInChI=1S/C9H19N3O/c10-4-1-5-12-6-9-3-2-8(11)7-13-9/h2-3,8-9,12H,1,4-7,10-11H2
InChIKeyCRPMYQADCWUTGS-UHFFFAOYSA-N
XLogP-0.79
TPSA73.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N'-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]-N-methylpropane-1,3-diamine
CID 91198611
N'-[[3-(methylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]propane-1,3-diamine
CID 91094343
N'-[[2-[(3-aminopropylamino)methyl]cyclopropyl]methyl]propane-1,3-diamine
CID 70658060
N'-[[(1S,2R)-2-[(3-aminopropylamino)methyl]cyclopropyl]methyl]propane-1,3-diamine
CID 70805739
N'-(3-(15N)azanylpropyl)(1,4-13C2)butane-1,4-di(15N2)amine
CID 10845260
N'-(3-aminopropyl)butane-1,4-diamine;N'-(3-aminopropyl)propane-1,3-diamine
CID 87964762
N'-[3-(cyclopropylmethylamino)propyl]butane-1,4-diamine
CID 18175301
N'-(3-aminopropyl)butane-1,4-diamine;methane
CID 175217679
tris(N'-(3-aminopropyl)butane-1,4-diamine);trihydrochloride
CID 173282835
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine
CID 10680551
N'-(2,3-dihydro-1-benzofuran-3-ylmethyl)propane-1,3-diamine
CID 79226752
N,N'-bis(oxiran-2-ylmethyl)butane-1,4-diamine
CID 88786116

Frequently Asked Questions

What is the IUPAC name of N'-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]propane-1,3-diamine?
The IUPAC name of N'-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]propane-1,3-diamine (CID 90894278) is N'-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]propane-1,3-diamine.
What is the SMILES notation for N'-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]propane-1,3-diamine?
The canonical SMILES for N'-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]propane-1,3-diamine is NCCCNCC1C=CC(N)CO1.
What is the InChIKey of N'-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]propane-1,3-diamine?
The InChIKey is CRPMYQADCWUTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O/c10-4-1-5-12-6-9-3-2-8(11)7-13-9/h2-3,8-9,12H,1,4-7,10-11H2.
What are the key properties of N'-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]propane-1,3-diamine?
N'-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]propane-1,3-diamine has a molecular weight of 185.27 g/mol, XLogP of -0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]propane-1,3-diamine is sourced from PubChem (CID 90894278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).