N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-ethylbutan-1-amine

C13H25NO — CID 115763768

IUPACN-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-ethylbutan-1-amine
SMILESCCC(CC)CNCCC1=CCOCC1
InChIInChI=1S/C13H25NO/c1-3-12(4-2)11-14-8-5-13-6-9-15-10-7-13/h6,12,14H,3-5,7-11H2,1-2H3
InChIKeyRKJHLVUOZRHUHC-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.75
Rot. Bonds7

About N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-ethylbutan-1-amine

N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-ethylbutan-1-amine (PubChem CID 115763768) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-ethylbutan-1-amine.

Molecular Properties

Compound NameN-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-ethylbutan-1-amine
PubChem CID115763768
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC NameN-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-ethylbutan-1-amine
SMILESCCC(CC)CNCCC1=CCOCC1
InChIInChI=1S/C13H25NO/c1-3-12(4-2)11-14-8-5-13-6-9-15-10-7-13/h6,12,14H,3-5,7-11H2,1-2H3
InChIKeyRKJHLVUOZRHUHC-UHFFFAOYSA-N
XLogP2.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-4,4,4-trifluorobutan-2-amine
CID 115896002
4-[2-(1,3,4-Trimethylcyclohepta-2,4,6-trien-1-yl)oxyethyl]piperidine
CID 142147605
ethane;4-[2-[(Z)-2-methylidenepent-3-enoxy]ethyl]piperidine
CID 143277788
4-[2-(6-Methylcyclohexa-1,5-dien-1-yl)oxyethyl]piperidine
CID 144067829
(3R)-5-cyclohex-2-en-1-yloxy-N,3-dimethylpentan-1-amine
CID 163429853
3-(3,6-dihydro-2H-pyran-4-yl)azetidine
CID 166469368
4-(2-Ethoxyethyl)-1,2,3,6-tetrahydropyridine
CID 84716599
4-(2-Methylpentoxymethyl)-1,2,3,6-tetrahydropyridine
CID 103283983
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]cyclobutanamine
CID 104005710
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]hex-5-en-2-amine
CID 104583559
2-(3,6-dihydro-2H-pyran-4-yl)propan-1-amine
CID 105428277
4-(3-Methylbutoxymethyl)-1,2,3,6-tetrahydropyridine
CID 114404465

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-ethylbutan-1-amine?
The IUPAC name of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-ethylbutan-1-amine (CID 115763768) is N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-ethylbutan-1-amine.
What is the SMILES notation for N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-ethylbutan-1-amine?
The canonical SMILES for N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-ethylbutan-1-amine is CCC(CC)CNCCC1=CCOCC1.
What is the InChIKey of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-ethylbutan-1-amine?
The InChIKey is RKJHLVUOZRHUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-3-12(4-2)11-14-8-5-13-6-9-15-10-7-13/h6,12,14H,3-5,7-11H2,1-2H3.
What are the key properties of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-ethylbutan-1-amine?
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-ethylbutan-1-amine has a molecular weight of 211.35 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-ethylbutan-1-amine is sourced from PubChem (CID 115763768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).