7-amino-3-(methylamino)heptan-2-one;ethane

C12H30N2O — CID 153401274

IUPAC7-amino-3-(methylamino)heptan-2-one;ethane
SMILESCC.CC.CNC(CCCCN)C(C)=O
InChIInChI=1S/C8H18N2O.2C2H6/c1-7(11)8(10-2)5-3-4-6-9;2*1-2/h8,10H,3-6,9H2,1-2H3;2*1-2H3
InChIKeyXGMGAGWGSKAVHY-UHFFFAOYSA-N
MW218.38 g/mol
LogP2.34
Rot. Bonds6

About 7-amino-3-(methylamino)heptan-2-one;ethane

7-amino-3-(methylamino)heptan-2-one;ethane (PubChem CID 153401274) has the molecular formula C12H30N2O and a molecular weight of 218.38 g/mol. Its IUPAC name is 7-amino-3-(methylamino)heptan-2-one;ethane.

Molecular Properties

Compound Name7-amino-3-(methylamino)heptan-2-one;ethane
PubChem CID153401274
Molecular FormulaC12H30N2O
Molecular Weight218.38 g/mol
Exact Mass218.24
IUPAC Name7-amino-3-(methylamino)heptan-2-one;ethane
SMILESCC.CC.CNC(CCCCN)C(C)=O
InChIInChI=1S/C8H18N2O.2C2H6/c1-7(11)8(10-2)5-3-4-6-9;2*1-2/h8,10H,3-6,9H2,1-2H3;2*1-2H3
InChIKeyXGMGAGWGSKAVHY-UHFFFAOYSA-N
XLogP2.34
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.38
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 171042672
CID 171042672
(3S)-6-amino-3-(methylamino)hexan-2-one
CID 59098893
CID 162056062
CID 162056062
(3S)-7-amino-3-methylheptan-2-one;ethane
CID 145493099
5-amino-3-(methylamino)pentan-2-one;methane
CID 157156675
(2S)-6-amino-2-(methylamino)hexanoic acid;dihydrochloride
CID 22872767
7-amino-3-(tert-butylamino)heptan-2-one
CID 89488673
3-(methylamino)nonan-2-one
CID 21024660
(3R)-3,7-bis(methylamino)heptan-2-one
CID 91227284
6-amino-2-[[6-amino-2-[[6-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanamide
CID 89335377
ethane;2-[4-(methylamino)-5-oxohexyl]guanidine
CID 145328889
(3S)-7-(diethylamino)-3-(methylamino)heptan-2-one
CID 170287078

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-(methylamino)heptan-2-one;ethane?
The IUPAC name of 7-amino-3-(methylamino)heptan-2-one;ethane (CID 153401274) is 7-amino-3-(methylamino)heptan-2-one;ethane.
What is the SMILES notation for 7-amino-3-(methylamino)heptan-2-one;ethane?
The canonical SMILES for 7-amino-3-(methylamino)heptan-2-one;ethane is CC.CC.CNC(CCCCN)C(C)=O.
What is the InChIKey of 7-amino-3-(methylamino)heptan-2-one;ethane?
The InChIKey is XGMGAGWGSKAVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O.2C2H6/c1-7(11)8(10-2)5-3-4-6-9;2*1-2/h8,10H,3-6,9H2,1-2H3;2*1-2H3.
What are the key properties of 7-amino-3-(methylamino)heptan-2-one;ethane?
7-amino-3-(methylamino)heptan-2-one;ethane has a molecular weight of 218.38 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-(methylamino)heptan-2-one;ethane is sourced from PubChem (CID 153401274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).