7-(2,2-dimethylpropylamino)-3-(methylamino)heptan-2-one

C13H28N2O — CID 131998735

IUPAC7-(2,2-dimethylpropylamino)-3-(methylamino)heptan-2-one
SMILESCNC(CCCCNCC(C)(C)C)C(C)=O
InChIInChI=1S/C13H28N2O/c1-11(16)12(14-5)8-6-7-9-15-10-13(2,3)4/h12,14-15H,6-10H2,1-5H3
InChIKeyCQJXFTBOGHOLRC-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.97
Rot. Bonds8

About 7-(2,2-dimethylpropylamino)-3-(methylamino)heptan-2-one

7-(2,2-dimethylpropylamino)-3-(methylamino)heptan-2-one (PubChem CID 131998735) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 7-(2,2-dimethylpropylamino)-3-(methylamino)heptan-2-one.

Molecular Properties

Compound Name7-(2,2-dimethylpropylamino)-3-(methylamino)heptan-2-one
PubChem CID131998735
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name7-(2,2-dimethylpropylamino)-3-(methylamino)heptan-2-one
SMILESCNC(CCCCNCC(C)(C)C)C(C)=O
InChIInChI=1S/C13H28N2O/c1-11(16)12(14-5)8-6-7-9-15-10-13(2,3)4/h12,14-15H,6-10H2,1-5H3
InChIKeyCQJXFTBOGHOLRC-UHFFFAOYSA-N
XLogP1.97
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.97
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

(3R)-3,7-bis(methylamino)heptan-2-one
CID 91227284
2,2-dimethyl-N-[5-(methylamino)-6-oxoheptyl]propanamide;methane
CID 159495091
N-[5-(methylamino)-6-oxoheptyl]acetamide
CID 72531046
N-(2,2-dimethylpropyl)-9-methyldecan-1-amine
CID 146339864
N-[(5R)-5-(methylamino)-6-oxoheptyl]propanamide
CID 170089451
3-(methylamino)nonan-2-one
CID 21024660
CID 171042672
CID 171042672
7-amino-3-(methylamino)heptan-2-one;ethane
CID 153401274
3-methyl-N-[(5S)-5-(methylamino)-6-oxoheptyl]butanamide
CID 170086271
(3S)-6-amino-3-(methylamino)hexan-2-one
CID 59098893
3-[2-(3,3-dimethylbutoxy)ethoxy]-N-[(5S)-5-(methylamino)-6-oxoheptyl]propanamide
CID 171600339
2-methoxy-N-[5-(methylamino)-6-oxoheptyl]acetamide
CID 159874628

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylpropylamino)-3-(methylamino)heptan-2-one?
The IUPAC name of 7-(2,2-dimethylpropylamino)-3-(methylamino)heptan-2-one (CID 131998735) is 7-(2,2-dimethylpropylamino)-3-(methylamino)heptan-2-one.
What is the SMILES notation for 7-(2,2-dimethylpropylamino)-3-(methylamino)heptan-2-one?
The canonical SMILES for 7-(2,2-dimethylpropylamino)-3-(methylamino)heptan-2-one is CNC(CCCCNCC(C)(C)C)C(C)=O.
What is the InChIKey of 7-(2,2-dimethylpropylamino)-3-(methylamino)heptan-2-one?
The InChIKey is CQJXFTBOGHOLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-11(16)12(14-5)8-6-7-9-15-10-13(2,3)4/h12,14-15H,6-10H2,1-5H3.
What are the key properties of 7-(2,2-dimethylpropylamino)-3-(methylamino)heptan-2-one?
7-(2,2-dimethylpropylamino)-3-(methylamino)heptan-2-one has a molecular weight of 228.38 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dimethylpropylamino)-3-(methylamino)heptan-2-one is sourced from PubChem (CID 131998735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).