3-(methylamino)hexan-2-one

C7H14NO- — CID 90877104

IUPAC3-(methylamino)hexan-2-one
SMILESC[CH-]CC(NC)C(C)=O
InChIInChI=1S/C7H14NO/c1-4-5-7(8-3)6(2)9/h4,7-8H,5H2,1-3H3/q-1
InChIKeyKCAIUVWWUSECFJ-UHFFFAOYSA-N
MW128.19 g/mol
LogP0.78
Rot. Bonds4

About 3-(methylamino)hexan-2-one

3-(methylamino)hexan-2-one (PubChem CID 90877104) has the molecular formula C7H14NO- and a molecular weight of 128.19 g/mol. Its IUPAC name is 3-(methylamino)hexan-2-one.

Molecular Properties

Compound Name3-(methylamino)hexan-2-one
PubChem CID90877104
Molecular FormulaC7H14NO-
Molecular Weight128.19 g/mol
Exact Mass128.11
IUPAC Name3-(methylamino)hexan-2-one
SMILESC[CH-]CC(NC)C(C)=O
InChIInChI=1S/C7H14NO/c1-4-5-7(8-3)6(2)9/h4,7-8H,5H2,1-3H3/q-1
InChIKeyKCAIUVWWUSECFJ-UHFFFAOYSA-N
XLogP0.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.19
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(methylamino)-3-oxobutyl]azanide
CID 54347753
(3S)-5-hydroxy-3-(methylamino)pentan-2-one
CID 59960243
(3S)-6-amino-3-(methylamino)hexan-2-one
CID 59098893
3-(methylamino)nonan-2-one
CID 21024660
(3R)-3,7-bis(methylamino)heptan-2-one
CID 91227284
(3S)-3-(methylamino)-5-sulfanylpentan-2-one
CID 88948174
N-[(2S)-2-(methylamino)-3-oxobutyl]acetamide
CID 142343906
CID 166448994
CID 166448994
CID 171042672
CID 171042672
7-amino-3-(methylamino)heptan-2-one;ethane
CID 153401274
5-amino-3-(methylamino)pentan-2-one;methane
CID 157156675
5,5-dihydroxy-3-(methylamino)pentan-2-one;ethene
CID 161480959

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)hexan-2-one?
The IUPAC name of 3-(methylamino)hexan-2-one (CID 90877104) is 3-(methylamino)hexan-2-one.
What is the SMILES notation for 3-(methylamino)hexan-2-one?
The canonical SMILES for 3-(methylamino)hexan-2-one is C[CH-]CC(NC)C(C)=O.
What is the InChIKey of 3-(methylamino)hexan-2-one?
The InChIKey is KCAIUVWWUSECFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14NO/c1-4-5-7(8-3)6(2)9/h4,7-8H,5H2,1-3H3/q-1.
What are the key properties of 3-(methylamino)hexan-2-one?
3-(methylamino)hexan-2-one has a molecular weight of 128.19 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)hexan-2-one is sourced from PubChem (CID 90877104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).