5-amino-5-methyl-1-(methylamino)heptan-4-one

C9H20N2O — CID 145095756

IUPAC5-amino-5-methyl-1-(methylamino)heptan-4-one
SMILESCCC(C)(N)C(=O)CCCNC
InChIInChI=1S/C9H20N2O/c1-4-9(2,10)8(12)6-5-7-11-3/h11H,4-7,10H2,1-3H3
InChIKeyZQSFNQSGFMHYGF-UHFFFAOYSA-N
MW172.27 g/mol
LogP0.68
Rot. Bonds6

About 5-amino-5-methyl-1-(methylamino)heptan-4-one

5-amino-5-methyl-1-(methylamino)heptan-4-one (PubChem CID 145095756) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is 5-amino-5-methyl-1-(methylamino)heptan-4-one.

Molecular Properties

Compound Name5-amino-5-methyl-1-(methylamino)heptan-4-one
PubChem CID145095756
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC Name5-amino-5-methyl-1-(methylamino)heptan-4-one
SMILESCCC(C)(N)C(=O)CCCNC
InChIInChI=1S/C9H20N2O/c1-4-9(2,10)8(12)6-5-7-11-3/h11H,4-7,10H2,1-3H3
InChIKeyZQSFNQSGFMHYGF-UHFFFAOYSA-N
XLogP0.68
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 50.68
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

3-amino-3-methylnonan-4-one
CID 116590428
3-amino-3-methylhexadecan-4-one
CID 116590430
4,4-dimethyl-10-(methylamino)decan-5-one
CID 130267652
3-(methylamino)propyl 2-ethyl-2,3,3-trimethylbutanoate
CID 138567163
N-(2,2-diethylbutyl)-4-(methylamino)butanamide;hydrochloride
CID 119822011
Butanoic acid, 4-(methylamino)-, sodium salt (1:1)
CID 162082656
N-ethoxy-4-(methylamino)butanamide
CID 64974589
2-(15N)azanyl-2-methylbutanamide
CID 10844374
(2S)-2-amino-2-methylbutanoic acid
CID 6971276
N-(2-hydroxy-2-methylpropyl)-4-(methylamino)butanamide
CID 65107193
N-(3,3-dimethylbutyl)-4-(methylamino)butanamide
CID 115738133
5-(methylamino)-1-(2-oxobutylsulfanyl)pentan-2-one
CID 159565448

Frequently Asked Questions

What is the IUPAC name of 5-amino-5-methyl-1-(methylamino)heptan-4-one?
The IUPAC name of 5-amino-5-methyl-1-(methylamino)heptan-4-one (CID 145095756) is 5-amino-5-methyl-1-(methylamino)heptan-4-one.
What is the SMILES notation for 5-amino-5-methyl-1-(methylamino)heptan-4-one?
The canonical SMILES for 5-amino-5-methyl-1-(methylamino)heptan-4-one is CCC(C)(N)C(=O)CCCNC.
What is the InChIKey of 5-amino-5-methyl-1-(methylamino)heptan-4-one?
The InChIKey is ZQSFNQSGFMHYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O/c1-4-9(2,10)8(12)6-5-7-11-3/h11H,4-7,10H2,1-3H3.
What are the key properties of 5-amino-5-methyl-1-(methylamino)heptan-4-one?
5-amino-5-methyl-1-(methylamino)heptan-4-one has a molecular weight of 172.27 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-methyl-1-(methylamino)heptan-4-one is sourced from PubChem (CID 145095756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).