2,2-dimethyl-4-(methylamino)butanal

C7H15NO — CID 20740600

IUPAC2,2-dimethyl-4-(methylamino)butanal
SMILESCNCCC(C)(C)C=O
InChIInChI=1S/C7H15NO/c1-7(2,6-9)4-5-8-3/h6,8H,4-5H2,1-3H3
InChIKeyMPPJCSXMCNECSH-UHFFFAOYSA-N
MW129.20 g/mol
LogP0.82
Rot. Bonds4

About 2,2-dimethyl-4-(methylamino)butanal

2,2-dimethyl-4-(methylamino)butanal (PubChem CID 20740600) has the molecular formula C7H15NO and a molecular weight of 129.20 g/mol. Its IUPAC name is 2,2-dimethyl-4-(methylamino)butanal.

Molecular Properties

Compound Name2,2-dimethyl-4-(methylamino)butanal
PubChem CID20740600
Molecular FormulaC7H15NO
Molecular Weight129.20 g/mol
Exact Mass129.12
IUPAC Name2,2-dimethyl-4-(methylamino)butanal
SMILESCNCCC(C)(C)C=O
InChIInChI=1S/C7H15NO/c1-7(2,6-9)4-5-8-3/h6,8H,4-5H2,1-3H3
InChIKeyMPPJCSXMCNECSH-UHFFFAOYSA-N
XLogP0.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.20
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-Methylammoniobutanal
CID 20653072
4-(Methylamino)butanal
CID 443042
4-(Ethylamino)butanal
CID 15628491
4-(Propylamino)butanal
CID 15628492
4-Amino-3,3-dimethylbutanal
CID 18683027
(2S)-3,3-dimethyl-2-(methylamino)butanal
CID 20637845
3,3-Dimethyl-2-(methylamino)butanal
CID 22016555
4-Amino-2,2-dimethylbutanal
CID 54099515
3-(2,2-Dimethylbutylamino)propanal
CID 54538496
4-(Methylamino)-1-tritiobutan-1-one
CID 60098578
3,3-Dimethyl-4-(methylamino)-1-tritiobutan-1-one
CID 60098586
2,2-Dimethyl-4-(methylamino)-1-tritiobutan-1-one
CID 60098587

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(methylamino)butanal?
The IUPAC name of 2,2-dimethyl-4-(methylamino)butanal (CID 20740600) is 2,2-dimethyl-4-(methylamino)butanal.
What is the SMILES notation for 2,2-dimethyl-4-(methylamino)butanal?
The canonical SMILES for 2,2-dimethyl-4-(methylamino)butanal is CNCCC(C)(C)C=O.
What is the InChIKey of 2,2-dimethyl-4-(methylamino)butanal?
The InChIKey is MPPJCSXMCNECSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO/c1-7(2,6-9)4-5-8-3/h6,8H,4-5H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-(methylamino)butanal?
2,2-dimethyl-4-(methylamino)butanal has a molecular weight of 129.20 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(methylamino)butanal is sourced from PubChem (CID 20740600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).