1-(3,4-dihydro-2H-pyran-6-yl)-4-(propan-2-ylamino)butan-1-one

C12H21NO2 — CID 102648305

IUPAC1-(3,4-dihydro-2H-pyran-6-yl)-4-(propan-2-ylamino)butan-1-one
SMILESCC(C)NCCCC(=O)C1=CCCCO1
InChIInChI=1S/C12H21NO2/c1-10(2)13-8-5-6-11(14)12-7-3-4-9-15-12/h7,10,13H,3-6,8-9H2,1-2H3
InChIKeyDQKKNSIHVLJKKO-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.03
Rot. Bonds6

About 1-(3,4-dihydro-2H-pyran-6-yl)-4-(propan-2-ylamino)butan-1-one

1-(3,4-dihydro-2H-pyran-6-yl)-4-(propan-2-ylamino)butan-1-one (PubChem CID 102648305) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyran-6-yl)-4-(propan-2-ylamino)butan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyran-6-yl)-4-(propan-2-ylamino)butan-1-one
PubChem CID102648305
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name1-(3,4-dihydro-2H-pyran-6-yl)-4-(propan-2-ylamino)butan-1-one
SMILESCC(C)NCCCC(=O)C1=CCCCO1
InChIInChI=1S/C12H21NO2/c1-10(2)13-8-5-6-11(14)12-7-3-4-9-15-12/h7,10,13H,3-6,8-9H2,1-2H3
InChIKeyDQKKNSIHVLJKKO-UHFFFAOYSA-N
XLogP2.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Cyclohexylamino)-2-methoxycyclopent-2-en-1-one
CID 54045795
3,4-dihydro-2H-pyran-6-yl(piperidin-4-yl)methanone
CID 102648266
4-amino-1-(3,4-dihydro-2H-pyran-6-yl)butan-1-one
CID 102648288
1-(3,4-dihydro-2H-pyran-6-yl)-4-(methylamino)butan-1-one
CID 102648296
1-(3,4-dihydro-2H-pyran-6-yl)-3-(propan-2-ylamino)propan-1-one
CID 102648299
1-(3,4-dihydro-2H-pyran-6-yl)-3-(ethylamino)butan-1-one
CID 102648337
3,4-dihydro-2H-pyran-6-yl-(4-methylpiperidin-4-yl)methanone
CID 102648340
3,4-dihydro-2H-pyran-6-yl-(4-ethylpiperidin-4-yl)methanone
CID 102648342
4-amino-1-(3,4-dihydro-2H-pyran-6-yl)pentan-1-one
CID 102648355
3,4-dihydro-2H-pyran-6-yl-(2-methylpyrrolidin-3-yl)methanone
CID 102648426
1-(2,3-Dihydrofuran-5-yl)-4-(methylamino)butan-1-one
CID 102652420
1-(2,3-Dihydrofuran-5-yl)-4-(propan-2-ylamino)butan-1-one
CID 102652429

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-pyran-6-yl)-4-(propan-2-ylamino)butan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-pyran-6-yl)-4-(propan-2-ylamino)butan-1-one (CID 102648305) is 1-(3,4-dihydro-2H-pyran-6-yl)-4-(propan-2-ylamino)butan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyran-6-yl)-4-(propan-2-ylamino)butan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-pyran-6-yl)-4-(propan-2-ylamino)butan-1-one is CC(C)NCCCC(=O)C1=CCCCO1.
What is the InChIKey of 1-(3,4-dihydro-2H-pyran-6-yl)-4-(propan-2-ylamino)butan-1-one?
The InChIKey is DQKKNSIHVLJKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-10(2)13-8-5-6-11(14)12-7-3-4-9-15-12/h7,10,13H,3-6,8-9H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-pyran-6-yl)-4-(propan-2-ylamino)butan-1-one?
1-(3,4-dihydro-2H-pyran-6-yl)-4-(propan-2-ylamino)butan-1-one has a molecular weight of 211.30 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-pyran-6-yl)-4-(propan-2-ylamino)butan-1-one is sourced from PubChem (CID 102648305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).