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

C12H23NO — CID 115742149

IUPACN-(3,6-dihydro-2H-pyran-5-ylmethyl)-2,3-dimethylbutan-1-amine
SMILESCC(C)C(C)CNCC1=CCCOC1
InChIInChI=1S/C12H23NO/c1-10(2)11(3)7-13-8-12-5-4-6-14-9-12/h5,10-11,13H,4,6-9H2,1-3H3
InChIKeyBQOSPSFEMPNEKP-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.21
Rot. Bonds5

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

N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2,3-dimethylbutan-1-amine (PubChem CID 115742149) 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)-2,3-dimethylbutan-1-amine.

Molecular Properties

Compound NameN-(3,6-dihydro-2H-pyran-5-ylmethyl)-2,3-dimethylbutan-1-amine
PubChem CID115742149
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC NameN-(3,6-dihydro-2H-pyran-5-ylmethyl)-2,3-dimethylbutan-1-amine
SMILESCC(C)C(C)CNCC1=CCCOC1
InChIInChI=1S/C12H23NO/c1-10(2)11(3)7-13-8-12-5-4-6-14-9-12/h5,10-11,13H,4,6-9H2,1-3H3
InChIKeyBQOSPSFEMPNEKP-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2,3-dimethylbutan-1-amine?
The IUPAC name of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2,3-dimethylbutan-1-amine (CID 115742149) is N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2,3-dimethylbutan-1-amine.
What is the SMILES notation for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2,3-dimethylbutan-1-amine?
The canonical SMILES for N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2,3-dimethylbutan-1-amine is CC(C)C(C)CNCC1=CCCOC1.
What is the InChIKey of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2,3-dimethylbutan-1-amine?
The InChIKey is BQOSPSFEMPNEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-10(2)11(3)7-13-8-12-5-4-6-14-9-12/h5,10-11,13H,4,6-9H2,1-3H3.
What are the key properties of N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2,3-dimethylbutan-1-amine?
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-2,3-dimethylbutan-1-amine has a molecular weight of 197.32 g/mol, XLogP of 2.21, 5 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)-2,3-dimethylbutan-1-amine is sourced from PubChem (CID 115742149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).