2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one

C12H25NO — CID 18739782

IUPAC2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one
SMILESCC(C)CC(NC(C)C)C(=O)C(C)C
InChIInChI=1S/C12H25NO/c1-8(2)7-11(13-10(5)6)12(14)9(3)4/h8-11,13H,7H2,1-6H3
InChIKeyUBSBUGBTMBQAKE-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.62
Rot. Bonds6

About 2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one

2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one (PubChem CID 18739782) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is 2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one.

Molecular Properties

Compound Name2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one
PubChem CID18739782
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one
SMILESCC(C)CC(NC(C)C)C(=O)C(C)C
InChIInChI=1S/C12H25NO/c1-8(2)7-11(13-10(5)6)12(14)9(3)4/h8-11,13H,7H2,1-6H3
InChIKeyUBSBUGBTMBQAKE-UHFFFAOYSA-N
XLogP2.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-4-(propan-2-ylamino)hexan-3-one
CID 59335291
(4S)-2-methyl-4-(propan-2-ylamino)hexan-3-one
CID 58177865
N-[(4S)-2,6-dimethyl-3-oxoheptan-4-yl]acetamide
CID 58841973
methyl 4-methyl-2-(propan-2-ylamino)pentanoate
CID 43230583
2-methylpropyl (3S)-5-methyl-4-oxo-3-(propan-2-ylamino)hexanoate
CID 126570715
N-(2,6-dimethyl-3-oxoheptan-4-yl)-2-methylpropan(18O)amide
CID 89459386
2-methyl-6-[4-methyl-3-oxo-2-(propan-2-ylamino)pentyl]sulfanyl-4-(propan-2-ylamino)hexan-3-one
CID 153483295
2-methyl-4-(propan-2-ylamino)-8-(sulfanylamino)octan-3-one
CID 146513972
2-methyl-8-(methylamino)-4-(propan-2-ylamino)octan-3-one
CID 139435461
4-methyl-2-(propan-2-ylamino)-1-(triazol-1-yl)pentan-3-one
CID 159039120
4-methyl-1-nitrososulfanyl-2-(propan-2-ylamino)pentan-3-one;4-methyl-2-(propan-2-ylamino)-1-sulfanylpentan-3-one
CID 160866076
4-methyl-2-(propan-2-ylamino)-1-thiophen-3-ylpentan-3-one
CID 59838371

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one?
The IUPAC name of 2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one (CID 18739782) is 2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one.
What is the SMILES notation for 2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one?
The canonical SMILES for 2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one is CC(C)CC(NC(C)C)C(=O)C(C)C.
What is the InChIKey of 2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one?
The InChIKey is UBSBUGBTMBQAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO/c1-8(2)7-11(13-10(5)6)12(14)9(3)4/h8-11,13H,7H2,1-6H3.
What are the key properties of 2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one?
2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one has a molecular weight of 199.34 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(propan-2-ylamino)heptan-3-one is sourced from PubChem (CID 18739782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).