4-[2-methylbutan-2-yl(propyl)amino]butanal

C12H25NO — CID 156731914

IUPAC4-[2-methylbutan-2-yl(propyl)amino]butanal
SMILESCCCN(CCCC=O)C(C)(C)CC
InChIInChI=1S/C12H25NO/c1-5-9-13(10-7-8-11-14)12(3,4)6-2/h11H,5-10H2,1-4H3
InChIKeyWXEZUKJXKISREF-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.87
Rot. Bonds8

About 4-[2-methylbutan-2-yl(propyl)amino]butanal

4-[2-methylbutan-2-yl(propyl)amino]butanal (PubChem CID 156731914) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is 4-[2-methylbutan-2-yl(propyl)amino]butanal.

Molecular Properties

Compound Name4-[2-methylbutan-2-yl(propyl)amino]butanal
PubChem CID156731914
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name4-[2-methylbutan-2-yl(propyl)amino]butanal
SMILESCCCN(CCCC=O)C(C)(C)CC
InChIInChI=1S/C12H25NO/c1-5-9-13(10-7-8-11-14)12(3,4)6-2/h11H,5-10H2,1-4H3
InChIKeyWXEZUKJXKISREF-UHFFFAOYSA-N
XLogP2.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.87
H-Bond Donors ≤ 50
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 4-[2-methylbutan-2-yl(propyl)amino]butanal?
The IUPAC name of 4-[2-methylbutan-2-yl(propyl)amino]butanal (CID 156731914) is 4-[2-methylbutan-2-yl(propyl)amino]butanal.
What is the SMILES notation for 4-[2-methylbutan-2-yl(propyl)amino]butanal?
The canonical SMILES for 4-[2-methylbutan-2-yl(propyl)amino]butanal is CCCN(CCCC=O)C(C)(C)CC.
What is the InChIKey of 4-[2-methylbutan-2-yl(propyl)amino]butanal?
The InChIKey is WXEZUKJXKISREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO/c1-5-9-13(10-7-8-11-14)12(3,4)6-2/h11H,5-10H2,1-4H3.
What are the key properties of 4-[2-methylbutan-2-yl(propyl)amino]butanal?
4-[2-methylbutan-2-yl(propyl)amino]butanal has a molecular weight of 199.34 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methylbutan-2-yl(propyl)amino]butanal is sourced from PubChem (CID 156731914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).