3,6-diamino-4,6-dimethylheptan-2-one

C9H20N2O — CID 130436042

IUPAC3,6-diamino-4,6-dimethylheptan-2-one
SMILESCC(=O)C(N)C(C)CC(C)(C)N
InChIInChI=1S/C9H20N2O/c1-6(5-9(3,4)11)8(10)7(2)12/h6,8H,5,10-11H2,1-4H3
InChIKeyWALHOKOFDHBVRC-UHFFFAOYSA-N
MW172.27 g/mol
LogP0.67
Rot. Bonds4

About 3,6-diamino-4,6-dimethylheptan-2-one

3,6-diamino-4,6-dimethylheptan-2-one (PubChem CID 130436042) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is 3,6-diamino-4,6-dimethylheptan-2-one.

Molecular Properties

Compound Name3,6-diamino-4,6-dimethylheptan-2-one
PubChem CID130436042
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC Name3,6-diamino-4,6-dimethylheptan-2-one
SMILESCC(=O)C(N)C(C)CC(C)(C)N
InChIInChI=1S/C9H20N2O/c1-6(5-9(3,4)11)8(10)7(2)12/h6,8H,5,10-11H2,1-4H3
InChIKeyWALHOKOFDHBVRC-UHFFFAOYSA-N
XLogP0.67
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2,4-diamino-4-methylpentanoic acid
CID 54315966
(2R)-2-amino-3,5,5-trimethylhexanoic acid
CID 175049210
4-amino-2,4-dimethylpentanoic acid
CID 20501045
(4S)-2-methylpentane-2,4-diamine
CID 55284810
2-[(3R,4R)-4-amino-3-methyl-5-oxohexyl]guanidine
CID 134551000
potassium;2-amino-3-hydroxypropanoic acid;2-methylpropan-2-olate
CID 174969081
(4S)-3-amino-4-sulfanylpentan-2-one
CID 118374887
4,9-diamino-2,2,5,7,7,10-hexamethylundecane-3,8-dione
CID 138482808
3,4-diaminohexan-2-one
CID 21059294
2-amino-3,5,5-trimethyl-6-(phosphanylamino)hexanoic acid
CID 137466268
(2S)-2,5,5-triaminohexanoic acid
CID 178040033
3-amino-4-methoxypentan-2-one
CID 58914399

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-4,6-dimethylheptan-2-one?
The IUPAC name of 3,6-diamino-4,6-dimethylheptan-2-one (CID 130436042) is 3,6-diamino-4,6-dimethylheptan-2-one.
What is the SMILES notation for 3,6-diamino-4,6-dimethylheptan-2-one?
The canonical SMILES for 3,6-diamino-4,6-dimethylheptan-2-one is CC(=O)C(N)C(C)CC(C)(C)N.
What is the InChIKey of 3,6-diamino-4,6-dimethylheptan-2-one?
The InChIKey is WALHOKOFDHBVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O/c1-6(5-9(3,4)11)8(10)7(2)12/h6,8H,5,10-11H2,1-4H3.
What are the key properties of 3,6-diamino-4,6-dimethylheptan-2-one?
3,6-diamino-4,6-dimethylheptan-2-one has a molecular weight of 172.27 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-4,6-dimethylheptan-2-one is sourced from PubChem (CID 130436042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).