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

C12H23NO — CID 115896028

IUPACN-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylbutan-2-amine
SMILESCC(C)C(C)NCCC1=CCOCC1
InChIInChI=1S/C12H23NO/c1-10(2)11(3)13-7-4-12-5-8-14-9-6-12/h5,10-11,13H,4,6-9H2,1-3H3
InChIKeyYXBZCPLYOMMBAO-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.36
Rot. Bonds5

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

N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylbutan-2-amine (PubChem CID 115896028) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylbutan-2-amine
PubChem CID115896028
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC NameN-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylbutan-2-amine
SMILESCC(C)C(C)NCCC1=CCOCC1
InChIInChI=1S/C12H23NO/c1-10(2)11(3)13-7-4-12-5-8-14-9-6-12/h5,10-11,13H,4,6-9H2,1-3H3
InChIKeyYXBZCPLYOMMBAO-UHFFFAOYSA-N
XLogP2.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
ethane;4-[2-[(Z)-2-methylidenepent-3-enoxy]ethyl]piperidine
CID 143277788
ethane;4-methyl-3,6-dihydro-2H-pyran;2-methylpyrrolidine
CID 166094131
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
4-(4-Methylpentoxymethyl)-1,2,3,6-tetrahydropyridine
CID 114404543
N-(3,6-dihydro-2H-pyran-5-ylmethyl)pentan-2-amine
CID 115741720
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-6-methylheptan-2-amine
CID 115741730
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-5-methylhexan-2-amine
CID 115741743

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylbutan-2-amine?
The IUPAC name of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylbutan-2-amine (CID 115896028) is N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylbutan-2-amine.
What is the SMILES notation for N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylbutan-2-amine?
The canonical SMILES for N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylbutan-2-amine is CC(C)C(C)NCCC1=CCOCC1.
What is the InChIKey of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylbutan-2-amine?
The InChIKey is YXBZCPLYOMMBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-10(2)11(3)13-7-4-12-5-8-14-9-6-12/h5,10-11,13H,4,6-9H2,1-3H3.
What are the key properties of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylbutan-2-amine?
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-methylbutan-2-amine has a molecular weight of 197.32 g/mol, XLogP of 2.36, 5 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]-3-methylbutan-2-amine is sourced from PubChem (CID 115896028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).