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

C12H23NO — CID 115888063

IUPACN-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylbutan-1-amine
SMILESCCC(C)CNCCC1=CCOCC1
InChIInChI=1S/C12H23NO/c1-3-11(2)10-13-7-4-12-5-8-14-9-6-12/h5,11,13H,3-4,6-10H2,1-2H3
InChIKeyJWRFPZZZHVPINV-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.36
Rot. Bonds6

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

N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylbutan-1-amine (PubChem CID 115888063) 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]-2-methylbutan-1-amine.

Molecular Properties

Compound NameN-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylbutan-1-amine
PubChem CID115888063
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC NameN-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylbutan-1-amine
SMILESCCC(C)CNCCC1=CCOCC1
InChIInChI=1S/C12H23NO/c1-3-11(2)10-13-7-4-12-5-8-14-9-6-12/h5,11,13H,3-4,6-10H2,1-2H3
InChIKeyJWRFPZZZHVPINV-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylbutan-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-[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
N-[2-(3,6-dihydro-2H-pyran-5-yl)ethyl]-3,3-dimethylbutan-1-amine;molecular hydrogen
CID 143543963
(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
(3R)-3-(3-methylbut-2-enoxymethyl)piperidine
CID 26190539
(3S)-3-(3-methylbut-2-enoxymethyl)piperidine
CID 26190542
3-(3-Methylbut-2-enoxymethyl)piperidine
CID 45075299
5-but-2-enoxy-N-(2-methylpropyl)pentan-1-amine
CID 76943511
4-(2-Methoxyethyl)-1,2,3,6-tetrahydropyridine
CID 84716250
4-(2-Ethoxyethyl)-1,2,3,6-tetrahydropyridine
CID 84716599
4-(2-Propan-2-yloxyethyl)-1,2,3,6-tetrahydropyridine
CID 84717346

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylbutan-1-amine?
The IUPAC name of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylbutan-1-amine (CID 115888063) is N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylbutan-1-amine.
What is the SMILES notation for N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylbutan-1-amine?
The canonical SMILES for N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylbutan-1-amine is CCC(C)CNCCC1=CCOCC1.
What is the InChIKey of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylbutan-1-amine?
The InChIKey is JWRFPZZZHVPINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-3-11(2)10-13-7-4-12-5-8-14-9-6-12/h5,11,13H,3-4,6-10H2,1-2H3.
What are the key properties of N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylbutan-1-amine?
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylbutan-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-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylbutan-1-amine is sourced from PubChem (CID 115888063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).