N-[3-(3,4-dihydro-2H-pyran-2-yl)prop-2-enyl]-2-methylpropan-1-amine

C12H21NO — CID 79348411

IUPACN-[3-(3,4-dihydro-2H-pyran-2-yl)prop-2-enyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC=CC1CCC=CO1
InChIInChI=1S/C12H21NO/c1-11(2)10-13-8-5-7-12-6-3-4-9-14-12/h4-5,7,9,11-13H,3,6,8,10H2,1-2H3
InChIKeyRXNQKMAUAFDWGJ-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.48
Rot. Bonds5

About N-[3-(3,4-dihydro-2H-pyran-2-yl)prop-2-enyl]-2-methylpropan-1-amine

N-[3-(3,4-dihydro-2H-pyran-2-yl)prop-2-enyl]-2-methylpropan-1-amine (PubChem CID 79348411) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-2H-pyran-2-yl)prop-2-enyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-2H-pyran-2-yl)prop-2-enyl]-2-methylpropan-1-amine
PubChem CID79348411
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC NameN-[3-(3,4-dihydro-2H-pyran-2-yl)prop-2-enyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC=CC1CCC=CO1
InChIInChI=1S/C12H21NO/c1-11(2)10-13-8-5-7-12-6-3-4-9-14-12/h4-5,7,9,11-13H,3,6,8,10H2,1-2H3
InChIKeyRXNQKMAUAFDWGJ-UHFFFAOYSA-N
XLogP2.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.48
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-2H-pyran-2-yl)prop-2-enyl]-2-methylpropan-1-amine?
The IUPAC name of N-[3-(3,4-dihydro-2H-pyran-2-yl)prop-2-enyl]-2-methylpropan-1-amine (CID 79348411) is N-[3-(3,4-dihydro-2H-pyran-2-yl)prop-2-enyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[3-(3,4-dihydro-2H-pyran-2-yl)prop-2-enyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[3-(3,4-dihydro-2H-pyran-2-yl)prop-2-enyl]-2-methylpropan-1-amine is CC(C)CNCC=CC1CCC=CO1.
What is the InChIKey of N-[3-(3,4-dihydro-2H-pyran-2-yl)prop-2-enyl]-2-methylpropan-1-amine?
The InChIKey is RXNQKMAUAFDWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-11(2)10-13-8-5-7-12-6-3-4-9-14-12/h4-5,7,9,11-13H,3,6,8,10H2,1-2H3.
What are the key properties of N-[3-(3,4-dihydro-2H-pyran-2-yl)prop-2-enyl]-2-methylpropan-1-amine?
N-[3-(3,4-dihydro-2H-pyran-2-yl)prop-2-enyl]-2-methylpropan-1-amine has a molecular weight of 195.31 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-2H-pyran-2-yl)prop-2-enyl]-2-methylpropan-1-amine is sourced from PubChem (CID 79348411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).