3-(2,2-dimethylhexan-3-ylamino)propanal

C11H23NO — CID 174943134

IUPAC3-(2,2-dimethylhexan-3-ylamino)propanal
SMILESCCCC(NCCC=O)C(C)(C)C
InChIInChI=1S/C11H23NO/c1-5-7-10(11(2,3)4)12-8-6-9-13/h9-10,12H,5-8H2,1-4H3
InChIKeyZQFRNCOPIWPSJM-UHFFFAOYSA-N
MW185.31 g/mol
LogP2.38
Rot. Bonds6

About 3-(2,2-dimethylhexan-3-ylamino)propanal

3-(2,2-dimethylhexan-3-ylamino)propanal (PubChem CID 174943134) has the molecular formula C11H23NO and a molecular weight of 185.31 g/mol. Its IUPAC name is 3-(2,2-dimethylhexan-3-ylamino)propanal.

Molecular Properties

Compound Name3-(2,2-dimethylhexan-3-ylamino)propanal
PubChem CID174943134
Molecular FormulaC11H23NO
Molecular Weight185.31 g/mol
Exact Mass185.18
IUPAC Name3-(2,2-dimethylhexan-3-ylamino)propanal
SMILESCCCC(NCCC=O)C(C)(C)C
InChIInChI=1S/C11H23NO/c1-5-7-10(11(2,3)4)12-8-6-9-13/h9-10,12H,5-8H2,1-4H3
InChIKeyZQFRNCOPIWPSJM-UHFFFAOYSA-N
XLogP2.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.31
LogP ≤ 52.38
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-dimethylhexan-3-ylamino)propanal?
The IUPAC name of 3-(2,2-dimethylhexan-3-ylamino)propanal (CID 174943134) is 3-(2,2-dimethylhexan-3-ylamino)propanal.
What is the SMILES notation for 3-(2,2-dimethylhexan-3-ylamino)propanal?
The canonical SMILES for 3-(2,2-dimethylhexan-3-ylamino)propanal is CCCC(NCCC=O)C(C)(C)C.
What is the InChIKey of 3-(2,2-dimethylhexan-3-ylamino)propanal?
The InChIKey is ZQFRNCOPIWPSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO/c1-5-7-10(11(2,3)4)12-8-6-9-13/h9-10,12H,5-8H2,1-4H3.
What are the key properties of 3-(2,2-dimethylhexan-3-ylamino)propanal?
3-(2,2-dimethylhexan-3-ylamino)propanal has a molecular weight of 185.31 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylhexan-3-ylamino)propanal is sourced from PubChem (CID 174943134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).