3-(methylamino)heptane-2,5-dione

C8H15NO2 — CID 121263911

IUPAC3-(methylamino)heptane-2,5-dione
SMILESCCC(=O)CC(NC)C(C)=O
InChIInChI=1S/C8H15NO2/c1-4-7(11)5-8(9-3)6(2)10/h8-9H,4-5H2,1-3H3
InChIKeyNFSCOJZRGMFTHM-UHFFFAOYSA-N
MW157.21 g/mol
LogP0.53
Rot. Bonds5

About 3-(methylamino)heptane-2,5-dione

3-(methylamino)heptane-2,5-dione (PubChem CID 121263911) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 3-(methylamino)heptane-2,5-dione.

Molecular Properties

Compound Name3-(methylamino)heptane-2,5-dione
PubChem CID121263911
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name3-(methylamino)heptane-2,5-dione
SMILESCCC(=O)CC(NC)C(C)=O
InChIInChI=1S/C8H15NO2/c1-4-7(11)5-8(9-3)6(2)10/h8-9H,4-5H2,1-3H3
InChIKeyNFSCOJZRGMFTHM-UHFFFAOYSA-N
XLogP0.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(2R)-2-(methylamino)-1-[[2-(methylamino)-3-oxobutyl]disulfanyl]pentan-3-one
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(3R)-3-aminoheptane-2,5-dione
CID 157124748
(3S)-5-hydroxy-3-(methylamino)pentan-2-one
CID 59960243
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3-(methylamino)nonan-2-one
CID 21024660
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CID 90877104
N-[(2S)-2-(methylamino)-3-oxobutyl]acetamide
CID 142343906
(3S)-3-(methylamino)-5-sulfanylpentan-2-one
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CID 58421184

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)heptane-2,5-dione?
The IUPAC name of 3-(methylamino)heptane-2,5-dione (CID 121263911) is 3-(methylamino)heptane-2,5-dione.
What is the SMILES notation for 3-(methylamino)heptane-2,5-dione?
The canonical SMILES for 3-(methylamino)heptane-2,5-dione is CCC(=O)CC(NC)C(C)=O.
What is the InChIKey of 3-(methylamino)heptane-2,5-dione?
The InChIKey is NFSCOJZRGMFTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-4-7(11)5-8(9-3)6(2)10/h8-9H,4-5H2,1-3H3.
What are the key properties of 3-(methylamino)heptane-2,5-dione?
3-(methylamino)heptane-2,5-dione has a molecular weight of 157.21 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)heptane-2,5-dione is sourced from PubChem (CID 121263911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).