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

C12H23NO — CID 115742022

IUPACN-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-ethylbutan-1-amine
SMILESCCC(CC)CNCC1=CCCOC1
InChIInChI=1S/C12H23NO/c1-3-11(4-2)8-13-9-12-6-5-7-14-10-12/h6,11,13H,3-5,7-10H2,1-2H3
InChIKeyLHOMBCUSFIWMAS-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.36
Rot. Bonds6

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

N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-ethylbutan-1-amine (PubChem CID 115742022) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-ethylbutan-1-amine.

Molecular Properties

Compound NameN-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-ethylbutan-1-amine
PubChem CID115742022
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC NameN-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-ethylbutan-1-amine
SMILESCCC(CC)CNCC1=CCCOC1
InChIInChI=1S/C12H23NO/c1-3-11(4-2)8-13-9-12-6-5-7-14-10-12/h6,11,13H,3-5,7-10H2,1-2H3
InChIKeyLHOMBCUSFIWMAS-UHFFFAOYSA-N
XLogP2.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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'}

Analyze N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-ethylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,6-dihydro-2H-pyran-5-ylmethyl)ethanamine
CID 115674359
1-(3,6-dihydro-2H-pyran-5-ylmethylamino)-3-methylbutan-2-ol
CID 115742083
1-(3,6-dihydro-2H-pyran-5-ylmethylamino)-2-methylbutan-2-ol
CID 115742025
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(1,3-thiazol-2-yl)propan-1-amine
CID 104588597
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methoxy-2,2-dimethylbutan-1-amine
CID 104624980
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-methyloxan-4-amine
CID 115758147
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(4-propan-2-ylphenoxy)ethanamine
CID 75384782
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-1-methoxyhexan-2-amine
CID 115742119
1-cyclohexyl-N-(3,6-dihydro-2H-pyran-5-ylmethyl)ethanamine
CID 115742173
3,6-dihydro-2H-pyran-5-ylmethanamine;hydrochloride
CID 119031419
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-(2-methyl-1,3-thiazol-5-yl)ethanamine
CID 115747382
N-(3,6-dihydro-2H-pyran-5-ylmethyl)aniline
CID 115741869

Frequently Asked Questions

What is the IUPAC name of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-ethylbutan-1-amine?
The IUPAC name of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-ethylbutan-1-amine (CID 115742022) is N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-ethylbutan-1-amine.
What is the SMILES notation for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-ethylbutan-1-amine?
The canonical SMILES for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-ethylbutan-1-amine is CCC(CC)CNCC1=CCCOC1.
What is the InChIKey of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-ethylbutan-1-amine?
The InChIKey is LHOMBCUSFIWMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-3-11(4-2)8-13-9-12-6-5-7-14-10-12/h6,11,13H,3-5,7-10H2,1-2H3.
What are the key properties of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-ethylbutan-1-amine?
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-ethylbutan-1-amine has a molecular weight of 197.32 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2-ethylbutan-1-amine is sourced from PubChem (CID 115742022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).