7-amino-1-(oxan-4-yl)heptan-2-one

C12H23NO2 — CID 116550051

IUPAC7-amino-1-(oxan-4-yl)heptan-2-one
SMILESNCCCCCC(=O)CC1CCOCC1
InChIInChI=1S/C12H23NO2/c13-7-3-1-2-4-12(14)10-11-5-8-15-9-6-11/h11H,1-10,13H2
InChIKeyQNHFCZWDRNQINT-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.89
Rot. Bonds7

About 7-amino-1-(oxan-4-yl)heptan-2-one

7-amino-1-(oxan-4-yl)heptan-2-one (PubChem CID 116550051) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 7-amino-1-(oxan-4-yl)heptan-2-one.

Molecular Properties

Compound Name7-amino-1-(oxan-4-yl)heptan-2-one
PubChem CID116550051
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name7-amino-1-(oxan-4-yl)heptan-2-one
SMILESNCCCCCC(=O)CC1CCOCC1
InChIInChI=1S/C12H23NO2/c13-7-3-1-2-4-12(14)10-11-5-8-15-9-6-11/h11H,1-10,13H2
InChIKeyQNHFCZWDRNQINT-UHFFFAOYSA-N
XLogP1.89
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.89
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

(2S)-2,6-diamino-1-(oxan-4-yl)hexan-1-one
CID 67417979
(1S)-1-amino-3-methyl-1-(oxan-4-yl)butan-2-one
CID 68229885
(1R)-1-amino-3-methyl-1-(oxan-4-yl)butan-2-one
CID 68274281
3-(Oxolan-3-yl)-1-piperidin-4-ylpropan-1-one
CID 68853885
3-(4-Amino-2-methoxy-2-methylbutyl)cyclohexan-1-one
CID 123177813
3-Amino-5-methyl-1-(oxan-4-yl)heptan-4-one;ethane
CID 142239628
8-(6-Aminohexoxy)-2-methyloctan-3-one
CID 146201880
2-Amino-1-(oxan-4-yl)pentan-3-one;ethane
CID 153618979
(4R,6S)-8-amino-4,6-dimethyloctan-2-one;2-[(4S)-4,6-dimethyloxan-2-yl]ethanamine
CID 157678808
4-Amino-1-(oxan-4-yl)butan-1-one
CID 82412082
3-Amino-1-(oxan-3-yl)propan-1-one
CID 82595976
1-Amino-3-(oxan-4-yl)propan-2-one
CID 83479992

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(oxan-4-yl)heptan-2-one?
The IUPAC name of 7-amino-1-(oxan-4-yl)heptan-2-one (CID 116550051) is 7-amino-1-(oxan-4-yl)heptan-2-one.
What is the SMILES notation for 7-amino-1-(oxan-4-yl)heptan-2-one?
The canonical SMILES for 7-amino-1-(oxan-4-yl)heptan-2-one is NCCCCCC(=O)CC1CCOCC1.
What is the InChIKey of 7-amino-1-(oxan-4-yl)heptan-2-one?
The InChIKey is QNHFCZWDRNQINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c13-7-3-1-2-4-12(14)10-11-5-8-15-9-6-11/h11H,1-10,13H2.
What are the key properties of 7-amino-1-(oxan-4-yl)heptan-2-one?
7-amino-1-(oxan-4-yl)heptan-2-one has a molecular weight of 213.32 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(oxan-4-yl)heptan-2-one is sourced from PubChem (CID 116550051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).