3-(2,2-dimethylbutylamino)propanal

C9H19NO — CID 54538496

IUPAC3-(2,2-dimethylbutylamino)propanal
SMILESCCC(C)(C)CNCCC=O
InChIInChI=1S/C9H19NO/c1-4-9(2,3)8-10-6-5-7-11/h7,10H,4-6,8H2,1-3H3
InChIKeyWOAWBMJISLFNBS-UHFFFAOYSA-N
MW157.26 g/mol
LogP1.60
Rot. Bonds6

About 3-(2,2-dimethylbutylamino)propanal

3-(2,2-dimethylbutylamino)propanal (PubChem CID 54538496) has the molecular formula C9H19NO and a molecular weight of 157.26 g/mol. Its IUPAC name is 3-(2,2-dimethylbutylamino)propanal.

Molecular Properties

Compound Name3-(2,2-dimethylbutylamino)propanal
PubChem CID54538496
Molecular FormulaC9H19NO
Molecular Weight157.26 g/mol
Exact Mass157.15
IUPAC Name3-(2,2-dimethylbutylamino)propanal
SMILESCCC(C)(C)CNCCC=O
InChIInChI=1S/C9H19NO/c1-4-9(2,3)8-10-6-5-7-11/h7,10H,4-6,8H2,1-3H3
InChIKeyWOAWBMJISLFNBS-UHFFFAOYSA-N
XLogP1.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylbutylamino)propanal?
The IUPAC name of 3-(2,2-dimethylbutylamino)propanal (CID 54538496) is 3-(2,2-dimethylbutylamino)propanal.
What is the SMILES notation for 3-(2,2-dimethylbutylamino)propanal?
The canonical SMILES for 3-(2,2-dimethylbutylamino)propanal is CCC(C)(C)CNCCC=O.
What is the InChIKey of 3-(2,2-dimethylbutylamino)propanal?
The InChIKey is WOAWBMJISLFNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO/c1-4-9(2,3)8-10-6-5-7-11/h7,10H,4-6,8H2,1-3H3.
What are the key properties of 3-(2,2-dimethylbutylamino)propanal?
3-(2,2-dimethylbutylamino)propanal has a molecular weight of 157.26 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylbutylamino)propanal is sourced from PubChem (CID 54538496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).