7-amino-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one

C12H21NO2 — CID 102648282

IUPAC7-amino-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one
SMILESNCCCCCCC(=O)C1=CCCCO1
InChIInChI=1S/C12H21NO2/c13-9-5-2-1-3-7-11(14)12-8-4-6-10-15-12/h8H,1-7,9-10,13H2
InChIKeyBHAYVDWGXAEBBH-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.16
Rot. Bonds7

About 7-amino-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one

7-amino-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one (PubChem CID 102648282) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 7-amino-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one.

Molecular Properties

Compound Name7-amino-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one
PubChem CID102648282
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name7-amino-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one
SMILESNCCCCCCC(=O)C1=CCCCO1
InChIInChI=1S/C12H21NO2/c13-9-5-2-1-3-7-11(14)12-8-4-6-10-15-12/h8H,1-7,9-10,13H2
InChIKeyBHAYVDWGXAEBBH-UHFFFAOYSA-N
XLogP2.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.16
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

6-amino-1-(3,4-dihydro-2H-pyran-6-yl)hexan-1-one
CID 102648276
2-amino-1-(3,4-dihydro-2H-pyran-6-yl)hexan-1-one
CID 102648300
5-amino-1-(3,4-dihydro-2H-pyran-6-yl)pentan-1-one
CID 102648356
6-amino-1-(3,4-dihydro-2H-pyran-6-yl)-2-methylheptan-1-one
CID 102648364
6-amino-1-(3,4-dihydro-2H-pyran-6-yl)-4,4-dimethylhexan-1-one
CID 102648366
3-(aminomethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-5-methylhexan-1-one
CID 102648373
4-(2-aminoethyl)-1-(3,4-dihydro-2H-pyran-6-yl)-5-methylhexan-1-one
CID 102648377
6-amino-1-(3,4-dihydro-2H-pyran-6-yl)-4-ethylhexan-1-one
CID 102648378
6-amino-1-(3,4-dihydro-2H-pyran-6-yl)-4-methylhexan-1-one
CID 102648389
4-(2-aminoethyl)-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one
CID 102648394
[2-(aminomethyl)cyclopentyl]-(3,4-dihydro-2H-pyran-6-yl)methanone
CID 102648399
[2-(aminomethyl)cyclohexyl]-(3,4-dihydro-2H-pyran-6-yl)methanone
CID 102648400

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one?
The IUPAC name of 7-amino-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one (CID 102648282) is 7-amino-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one.
What is the SMILES notation for 7-amino-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one?
The canonical SMILES for 7-amino-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one is NCCCCCCC(=O)C1=CCCCO1.
What is the InChIKey of 7-amino-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one?
The InChIKey is BHAYVDWGXAEBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c13-9-5-2-1-3-7-11(14)12-8-4-6-10-15-12/h8H,1-7,9-10,13H2.
What are the key properties of 7-amino-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one?
7-amino-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one has a molecular weight of 211.30 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(3,4-dihydro-2H-pyran-6-yl)heptan-1-one is sourced from PubChem (CID 102648282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).