2-(2-aminopropan-2-yl)-3,4,4-trimethylhexanal

C12H25NO — CID 123421258

IUPAC2-(2-aminopropan-2-yl)-3,4,4-trimethylhexanal
SMILESCCC(C)(C)C(C)C(C=O)C(C)(C)N
InChIInChI=1S/C12H25NO/c1-7-11(3,4)9(2)10(8-14)12(5,6)13/h8-10H,7,13H2,1-6H3
InChIKeyJQLWCRQOKJCATO-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.61
Rot. Bonds5

About 2-(2-aminopropan-2-yl)-3,4,4-trimethylhexanal

2-(2-aminopropan-2-yl)-3,4,4-trimethylhexanal (PubChem CID 123421258) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is 2-(2-aminopropan-2-yl)-3,4,4-trimethylhexanal.

Molecular Properties

Compound Name2-(2-aminopropan-2-yl)-3,4,4-trimethylhexanal
PubChem CID123421258
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name2-(2-aminopropan-2-yl)-3,4,4-trimethylhexanal
SMILESCCC(C)(C)C(C)C(C=O)C(C)(C)N
InChIInChI=1S/C12H25NO/c1-7-11(3,4)9(2)10(8-14)12(5,6)13/h8-10H,7,13H2,1-6H3
InChIKeyJQLWCRQOKJCATO-UHFFFAOYSA-N
XLogP2.61
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.61
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

2-ethyl-3,3-dimethylpentanal
CID 172617213
2-(2-methylbutan-2-yl)pent-4-enal
CID 87485643
5-ethenyl-3-ethyl-3,4,6,6-tetramethyloctane
CID 123951483
2,3,5,6,7,7-hexamethylnonane
CID 123984490
2,3,4,5,6,6,7,8,9,10,11,11-dodecamethyltridecane
CID 123540393
bis(2-methylpropan-2-amine);propane
CID 160822364
N-(3,3-dimethyl-1-oxopentan-2-yl)acetamide
CID 142109674
CID 175795972
CID 175795972
2,4,4-trimethyl-3-phenylhexanal
CID 174669090
3,3,4-trimethyl-5-propan-2-yloctane
CID 57492714
formyl chloride;2-methylpropan-2-amine
CID 175033696
2,3-dimethylpentane-1,3-diamine
CID 141278294

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopropan-2-yl)-3,4,4-trimethylhexanal?
The IUPAC name of 2-(2-aminopropan-2-yl)-3,4,4-trimethylhexanal (CID 123421258) is 2-(2-aminopropan-2-yl)-3,4,4-trimethylhexanal.
What is the SMILES notation for 2-(2-aminopropan-2-yl)-3,4,4-trimethylhexanal?
The canonical SMILES for 2-(2-aminopropan-2-yl)-3,4,4-trimethylhexanal is CCC(C)(C)C(C)C(C=O)C(C)(C)N.
What is the InChIKey of 2-(2-aminopropan-2-yl)-3,4,4-trimethylhexanal?
The InChIKey is JQLWCRQOKJCATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO/c1-7-11(3,4)9(2)10(8-14)12(5,6)13/h8-10H,7,13H2,1-6H3.
What are the key properties of 2-(2-aminopropan-2-yl)-3,4,4-trimethylhexanal?
2-(2-aminopropan-2-yl)-3,4,4-trimethylhexanal has a molecular weight of 199.34 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopropan-2-yl)-3,4,4-trimethylhexanal is sourced from PubChem (CID 123421258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).