3-butoxy-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine

C13H25NO2 — CID 115741728

IUPAC3-butoxy-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine
SMILESCCCCOCCCNCC1=CCCOC1
InChIInChI=1S/C13H25NO2/c1-2-3-8-15-10-5-7-14-11-13-6-4-9-16-12-13/h6,14H,2-5,7-12H2,1H3
InChIKeyDRZZLYPSWCBYCG-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.13
Rot. Bonds9

About 3-butoxy-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine

3-butoxy-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine (PubChem CID 115741728) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-butoxy-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-butoxy-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine
PubChem CID115741728
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name3-butoxy-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine
SMILESCCCCOCCCNCC1=CCCOC1
InChIInChI=1S/C13H25NO2/c1-2-3-8-15-10-5-7-14-11-13-6-4-9-16-12-13/h6,14H,2-5,7-12H2,1H3
InChIKeyDRZZLYPSWCBYCG-UHFFFAOYSA-N
XLogP2.13
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-(Methoxymethyl)-1,2,3,6-tetrahydropyridine
CID 14442217
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 115741802
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3,3,3-trifluoropropan-1-amine
CID 115742219
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-3-fluoropropan-1-amine
CID 115742343
1,2,3,6-Tetrahydropyridin-5-ylmethyl acetate
CID 21710524
1-(3,6-dihydro-2H-pyran-4-yl)-N-methylmethanamine
CID 130900413
N-[2-(3,6-dihydro-2H-pyran-5-yl)ethyl]-3,3-dimethylbutan-1-amine;molecular hydrogen
CID 143543963
(7E,12Z)-9-methoxy-13-methyl-1-oxa-5-azacyclotetradeca-7,12-diene
CID 144515548
4-(Ethoxymethyl)-1,2,3,6-tetrahydropyridin-1-ium
CID 163465648
N-(3-methoxypropyl)-3,6-dihydro-2H-pyran-3-amine
CID 170083666
[(5,6-dihydro-2H-pyran-3-yl)methyl](methyl)amine
CID 53399302
4-methyl-5-propan-2-yloxy-N-propylpent-3-en-1-amine
CID 79597963

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine?
The IUPAC name of 3-butoxy-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine (CID 115741728) is 3-butoxy-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-butoxy-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine?
The canonical SMILES for 3-butoxy-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine is CCCCOCCCNCC1=CCCOC1.
What is the InChIKey of 3-butoxy-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine?
The InChIKey is DRZZLYPSWCBYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-2-3-8-15-10-5-7-14-11-13-6-4-9-16-12-13/h6,14H,2-5,7-12H2,1H3.
What are the key properties of 3-butoxy-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine?
3-butoxy-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine has a molecular weight of 227.35 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-(3,6-dihydro-2H-pyran-5-ylmethyl)propan-1-amine is sourced from PubChem (CID 115741728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).