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

C10H21N3O — CID 91198611

IUPACN'-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]-N-methylpropane-1,3-diamine
SMILESCNCCCNCC1C=CC(N)CO1
InChIInChI=1S/C10H21N3O/c1-12-5-2-6-13-7-10-4-3-9(11)8-14-10/h3-4,9-10,12-13H,2,5-8,11H2,1H3
InChIKeyCAVFKISDIIZOGI-UHFFFAOYSA-N
MW199.30 g/mol
LogP-0.53
Rot. Bonds6

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

N'-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]-N-methylpropane-1,3-diamine (PubChem CID 91198611) has the molecular formula C10H21N3O and a molecular weight of 199.30 g/mol. Its IUPAC name is N'-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]-N-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]-N-methylpropane-1,3-diamine
PubChem CID91198611
Molecular FormulaC10H21N3O
Molecular Weight199.30 g/mol
Exact Mass199.17
IUPAC NameN'-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]-N-methylpropane-1,3-diamine
SMILESCNCCCNCC1C=CC(N)CO1
InChIInChI=1S/C10H21N3O/c1-12-5-2-6-13-7-10-4-3-9(11)8-14-10/h3-4,9-10,12-13H,2,5-8,11H2,1H3
InChIKeyCAVFKISDIIZOGI-UHFFFAOYSA-N
XLogP-0.53
TPSA59.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 5-0.53
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]propane-1,3-diamine
CID 90894278
N'-[[3-(methylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]propane-1,3-diamine
CID 91094343
N'-[[4-(aminomethyl)cyclohexyl]methyl]-N-methylpropane-1,3-diamine
CID 143996917
N-methyl-N'-[3-[6-[3-(methylamino)propylamino]hexylamino]propyl]hexane-1,6-diamine
CID 165341427
N,N'-bis(oxiran-2-ylmethyl)butane-1,4-diamine
CID 88786116
N'-[3-[3-[3-(methylamino)propylamino]propylamino]propyl]propane-1,3-diamine
CID 20647748
N'-[[(1S,2S)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methyl]-N-methylbutane-1,4-diamine
CID 71064547
N-methyl-N'-[[(2S)-2-[[4-(pentylamino)butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine
CID 145475457
2-(3,6-dihydro-2H-pyran-6-ylmethylamino)ethanol;ethanol
CID 143974337
N-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 115197882
N-(oxiran-2-ylmethyl)pentadecan-1-amine;hydrobromide
CID 174322767
3-(oxiran-2-ylmethylamino)propan-1-ol
CID 89390680

Frequently Asked Questions

What is the IUPAC name of N'-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]-N-methylpropane-1,3-diamine?
The IUPAC name of N'-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]-N-methylpropane-1,3-diamine (CID 91198611) is N'-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]-N-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]-N-methylpropane-1,3-diamine?
The canonical SMILES for N'-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]-N-methylpropane-1,3-diamine is CNCCCNCC1C=CC(N)CO1.
What is the InChIKey of N'-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]-N-methylpropane-1,3-diamine?
The InChIKey is CAVFKISDIIZOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O/c1-12-5-2-6-13-7-10-4-3-9(11)8-14-10/h3-4,9-10,12-13H,2,5-8,11H2,1H3.
What are the key properties of N'-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]-N-methylpropane-1,3-diamine?
N'-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]-N-methylpropane-1,3-diamine has a molecular weight of 199.30 g/mol, XLogP of -0.53, 6 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]-N-methylpropane-1,3-diamine is sourced from PubChem (CID 91198611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).