2,2,6-tris(methylamino)-4-(2-methylpropyl)heptane-3,5-dione

C14H29N3O2 — CID 174363523

IUPAC2,2,6-tris(methylamino)-4-(2-methylpropyl)heptane-3,5-dione
SMILESCNC(C)C(=O)C(CC(C)C)C(=O)C(C)(NC)NC
InChIInChI=1S/C14H29N3O2/c1-9(2)8-11(12(18)10(3)15-5)13(19)14(4,16-6)17-7/h9-11,15-17H,8H2,1-7H3
InChIKeyAHSPMHJHRUZKEO-UHFFFAOYSA-N
MW271.40 g/mol
LogP0.55
Rot. Bonds9

About 2,2,6-tris(methylamino)-4-(2-methylpropyl)heptane-3,5-dione

2,2,6-tris(methylamino)-4-(2-methylpropyl)heptane-3,5-dione (PubChem CID 174363523) has the molecular formula C14H29N3O2 and a molecular weight of 271.40 g/mol. Its IUPAC name is 2,2,6-tris(methylamino)-4-(2-methylpropyl)heptane-3,5-dione.

Molecular Properties

Compound Name2,2,6-tris(methylamino)-4-(2-methylpropyl)heptane-3,5-dione
PubChem CID174363523
Molecular FormulaC14H29N3O2
Molecular Weight271.40 g/mol
Exact Mass271.23
IUPAC Name2,2,6-tris(methylamino)-4-(2-methylpropyl)heptane-3,5-dione
SMILESCNC(C)C(=O)C(CC(C)C)C(=O)C(C)(NC)NC
InChIInChI=1S/C14H29N3O2/c1-9(2)8-11(12(18)10(3)15-5)13(19)14(4,16-6)17-7/h9-11,15-17H,8H2,1-7H3
InChIKeyAHSPMHJHRUZKEO-UHFFFAOYSA-N
XLogP0.55
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4,4-diethyl-2,2,6-tris(methylamino)heptane-3,5-dione
CID 174360106
2,2,6-trimethyl-4-(2-methylpropyl)octane-3,5-dione
CID 19371370
(4S)-2,2-dimethyl-4-(methylamino)pentan-3-one;sulfane
CID 160564575
4-methyl-2-(methylamino)hexan-3-one
CID 116564888
2-(methylamino)-N-(4-methylpentan-2-yl)propanamide
CID 62638556
(2R)-2-(methylamino)propanethioic S-acid
CID 141057590
1,2-diamino-4-(methylamino)pentan-3-one
CID 123312987
(2S)-N-(2,2-dimethylpropyl)-2-(methylamino)propanamide
CID 94523779
6-methyl-4-(methylamino)heptanoic acid
CID 112517667
N-(2-hydroxy-2-methylpropyl)-2-(methylamino)propanamide
CID 65106945
2,8-dimethyl-4,6-bis(2-methylpropyl)nonan-5-one
CID 174839184
(2R)-4-methyl-2-(methylamino)pentanamide
CID 89050865

Frequently Asked Questions

What is the IUPAC name of 2,2,6-tris(methylamino)-4-(2-methylpropyl)heptane-3,5-dione?
The IUPAC name of 2,2,6-tris(methylamino)-4-(2-methylpropyl)heptane-3,5-dione (CID 174363523) is 2,2,6-tris(methylamino)-4-(2-methylpropyl)heptane-3,5-dione.
What is the SMILES notation for 2,2,6-tris(methylamino)-4-(2-methylpropyl)heptane-3,5-dione?
The canonical SMILES for 2,2,6-tris(methylamino)-4-(2-methylpropyl)heptane-3,5-dione is CNC(C)C(=O)C(CC(C)C)C(=O)C(C)(NC)NC.
What is the InChIKey of 2,2,6-tris(methylamino)-4-(2-methylpropyl)heptane-3,5-dione?
The InChIKey is AHSPMHJHRUZKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2/c1-9(2)8-11(12(18)10(3)15-5)13(19)14(4,16-6)17-7/h9-11,15-17H,8H2,1-7H3.
What are the key properties of 2,2,6-tris(methylamino)-4-(2-methylpropyl)heptane-3,5-dione?
2,2,6-tris(methylamino)-4-(2-methylpropyl)heptane-3,5-dione has a molecular weight of 271.40 g/mol, XLogP of 0.55, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-tris(methylamino)-4-(2-methylpropyl)heptane-3,5-dione is sourced from PubChem (CID 174363523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).