1-(3,4-dihydro-2H-pyran-6-yl)-N-propylbutan-1-amine

C12H23NO — CID 102647218

IUPAC1-(3,4-dihydro-2H-pyran-6-yl)-N-propylbutan-1-amine
SMILESCCCNC(CCC)C1=CCCCO1
InChIInChI=1S/C12H23NO/c1-3-7-11(13-9-4-2)12-8-5-6-10-14-12/h8,11,13H,3-7,9-10H2,1-2H3
InChIKeyMDUMVPAJHQAJSH-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.85
Rot. Bonds6

About 1-(3,4-dihydro-2H-pyran-6-yl)-N-propylbutan-1-amine

1-(3,4-dihydro-2H-pyran-6-yl)-N-propylbutan-1-amine (PubChem CID 102647218) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyran-6-yl)-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyran-6-yl)-N-propylbutan-1-amine
PubChem CID102647218
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name1-(3,4-dihydro-2H-pyran-6-yl)-N-propylbutan-1-amine
SMILESCCCNC(CCC)C1=CCCCO1
InChIInChI=1S/C12H23NO/c1-3-7-11(13-9-4-2)12-8-5-6-10-14-12/h8,11,13H,3-7,9-10H2,1-2H3
InChIKeyMDUMVPAJHQAJSH-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyran-6-yl)-N-propylbutan-1-amine?
The IUPAC name of 1-(3,4-dihydro-2H-pyran-6-yl)-N-propylbutan-1-amine (CID 102647218) is 1-(3,4-dihydro-2H-pyran-6-yl)-N-propylbutan-1-amine.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyran-6-yl)-N-propylbutan-1-amine?
The canonical SMILES for 1-(3,4-dihydro-2H-pyran-6-yl)-N-propylbutan-1-amine is CCCNC(CCC)C1=CCCCO1.
What is the InChIKey of 1-(3,4-dihydro-2H-pyran-6-yl)-N-propylbutan-1-amine?
The InChIKey is MDUMVPAJHQAJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-3-7-11(13-9-4-2)12-8-5-6-10-14-12/h8,11,13H,3-7,9-10H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-pyran-6-yl)-N-propylbutan-1-amine?
1-(3,4-dihydro-2H-pyran-6-yl)-N-propylbutan-1-amine has a molecular weight of 197.32 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-pyran-6-yl)-N-propylbutan-1-amine is sourced from PubChem (CID 102647218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).