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

C12H25N3O — CID 90861531

IUPACN-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]-N'-ethyl-N'-methylpropane-1,3-diamine
SMILESCCN(C)CCCNCC1C=CC(N)CO1
InChIInChI=1S/C12H25N3O/c1-3-15(2)8-4-7-14-9-12-6-5-11(13)10-16-12/h5-6,11-12,14H,3-4,7-10,13H2,1-2H3
InChIKeyWPRWJDGOEXAZEV-UHFFFAOYSA-N
MW227.35 g/mol
LogP0.20
Rot. Bonds7

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

N-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]-N'-ethyl-N'-methylpropane-1,3-diamine (PubChem CID 90861531) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is N-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]-N'-ethyl-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]-N'-ethyl-N'-methylpropane-1,3-diamine
PubChem CID90861531
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC NameN-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]-N'-ethyl-N'-methylpropane-1,3-diamine
SMILESCCN(C)CCCNCC1C=CC(N)CO1
InChIInChI=1S/C12H25N3O/c1-3-15(2)8-4-7-14-9-12-6-5-11(13)10-16-12/h5-6,11-12,14H,3-4,7-10,13H2,1-2H3
InChIKeyWPRWJDGOEXAZEV-UHFFFAOYSA-N
XLogP0.20
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 50.20
H-Bond Donors ≤ 52
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

(5E)-6-fluoro-N-methyl-4-propan-2-yloxyhepta-1,5-dien-3-amine
CID 145312229
3-Propan-2-yloxy-1,2,3,6-tetrahydropyridine
CID 57751839
N,6-dimethyl-3,6-dihydro-2H-pyran-3-amine
CID 59398020
3-Methoxy-1,2,3,6-tetrahydropyridine
CID 68102964
6-[[[3-(methylamino)cyclobutyl]methylamino]methyl]-3,6-dihydro-2H-pyran-3-amine
CID 90873463
N'-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]propane-1,3-diamine
CID 90894278
2-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methylamino]ethanol
CID 91058078
N'-[[3-(methylamino)-3,6-dihydro-2H-pyran-6-yl]methyl]propane-1,3-diamine
CID 91094343
N'-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]-N-methylpropane-1,3-diamine
CID 91198611
6-(methylaminomethyl)-3,6-dihydro-2H-pyran-3-amine
CID 91342909
6-methoxy-N-methylcyclohexa-2,4-dien-1-amine
CID 91355052
(Z)-N-[(Z)-pent-3-enyl]-4-propan-2-yloxyhept-5-en-3-amine
CID 126489743

Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]-N'-ethyl-N'-methylpropane-1,3-diamine?
The IUPAC name of N-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]-N'-ethyl-N'-methylpropane-1,3-diamine (CID 90861531) is N-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]-N'-ethyl-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]-N'-ethyl-N'-methylpropane-1,3-diamine?
The canonical SMILES for N-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]-N'-ethyl-N'-methylpropane-1,3-diamine is CCN(C)CCCNCC1C=CC(N)CO1.
What is the InChIKey of N-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]-N'-ethyl-N'-methylpropane-1,3-diamine?
The InChIKey is WPRWJDGOEXAZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-3-15(2)8-4-7-14-9-12-6-5-11(13)10-16-12/h5-6,11-12,14H,3-4,7-10,13H2,1-2H3.
What are the key properties of N-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]-N'-ethyl-N'-methylpropane-1,3-diamine?
N-[(3-amino-3,6-dihydro-2H-pyran-6-yl)methyl]-N'-ethyl-N'-methylpropane-1,3-diamine has a molecular weight of 227.35 g/mol, XLogP of 0.20, 7 rotatable bonds, 2 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'-ethyl-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 90861531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).