5-(methylamino)heptan-2-one

C8H17NO — CID 116956117

IUPAC5-(methylamino)heptan-2-one
SMILESCCC(CCC(C)=O)NC
InChIInChI=1S/C8H17NO/c1-4-8(9-3)6-5-7(2)10/h8-9H,4-6H2,1-3H3
InChIKeyWLGRJCBIPBCJSB-UHFFFAOYSA-N
MW143.23 g/mol
LogP1.35
Rot. Bonds5

About 5-(methylamino)heptan-2-one

5-(methylamino)heptan-2-one (PubChem CID 116956117) has the molecular formula C8H17NO and a molecular weight of 143.23 g/mol. Its IUPAC name is 5-(methylamino)heptan-2-one.

Molecular Properties

Compound Name5-(methylamino)heptan-2-one
PubChem CID116956117
Molecular FormulaC8H17NO
Molecular Weight143.23 g/mol
Exact Mass143.13
IUPAC Name5-(methylamino)heptan-2-one
SMILESCCC(CCC(C)=O)NC
InChIInChI=1S/C8H17NO/c1-4-8(9-3)6-5-7(2)10/h8-9H,4-6H2,1-3H3
InChIKeyWLGRJCBIPBCJSB-UHFFFAOYSA-N
XLogP1.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.23
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2,7-dioxooctan-4-ylamino)-1,6-dioxoheptan-3-yl]-3-(methylamino)-6-oxoheptanamide
CID 170415407
ethyl (2S)-2-(methylamino)-5-oxohexanoate
CID 118582584
diethyl 4-(methylamino)heptanedioate
CID 88543894
N-(1,5-dioxohexan-3-yl)-3-(methylamino)pentanamide
CID 59438924
6-(methylamino)octan-2-ol
CID 170714877
(5S)-5-methyl-7-(methylamino)heptan-2-one
CID 89328211
(5S)-5-hydroxyhexan-2-one
CID 11491928
6,6,6-trifluoro-N-methylhexan-3-amine
CID 64566390
N-methyloctadecan-3-amine
CID 150460863
5-hydroxyoctan-2-one
CID 54022064
N-methyldecan-3-amine
CID 60996977
2,2,3-tris(methylamino)-6-oxoheptanoic acid
CID 87966161

Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)heptan-2-one?
The IUPAC name of 5-(methylamino)heptan-2-one (CID 116956117) is 5-(methylamino)heptan-2-one.
What is the SMILES notation for 5-(methylamino)heptan-2-one?
The canonical SMILES for 5-(methylamino)heptan-2-one is CCC(CCC(C)=O)NC.
What is the InChIKey of 5-(methylamino)heptan-2-one?
The InChIKey is WLGRJCBIPBCJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO/c1-4-8(9-3)6-5-7(2)10/h8-9H,4-6H2,1-3H3.
What are the key properties of 5-(methylamino)heptan-2-one?
5-(methylamino)heptan-2-one has a molecular weight of 143.23 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)heptan-2-one is sourced from PubChem (CID 116956117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).