3-(butylamino)-2-methylpropanal

C8H17NO — CID 91475386

IUPAC3-(butylamino)-2-methylpropanal
SMILESCCCCNCC(C)C=O
InChIInChI=1S/C8H17NO/c1-3-4-5-9-6-8(2)7-10/h7-9H,3-6H2,1-2H3
InChIKeyIXFQJQIJHAOWQF-UHFFFAOYSA-N
MW143.23 g/mol
LogP1.21
Rot. Bonds6

About 3-(butylamino)-2-methylpropanal

3-(butylamino)-2-methylpropanal (PubChem CID 91475386) has the molecular formula C8H17NO and a molecular weight of 143.23 g/mol. Its IUPAC name is 3-(butylamino)-2-methylpropanal.

Molecular Properties

Compound Name3-(butylamino)-2-methylpropanal
PubChem CID91475386
Molecular FormulaC8H17NO
Molecular Weight143.23 g/mol
Exact Mass143.13
IUPAC Name3-(butylamino)-2-methylpropanal
SMILESCCCCNCC(C)C=O
InChIInChI=1S/C8H17NO/c1-3-4-5-9-6-8(2)7-10/h7-9H,3-6H2,1-2H3
InChIKeyIXFQJQIJHAOWQF-UHFFFAOYSA-N
XLogP1.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.23
LogP ≤ 51.21
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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Related Compounds

Spermine dialdehyde
CID 217390
Spermine dialdehyde(2+)
CID 156621391
Spermine monoaldehyde
CID 156621401
(4-Ammoniobutyl)(3-oxopropyl)azanium
CID 157049272
N'-(4-aminobutyl)-3-aminopropionaldehyde
CID 145925
12-Amino-4,9-diaza-dodecanal
CID 129710140
Propanal, 3-(ethylamino)-2,2-dimethyl-
CID 11586309
3-[(1-Fluoro-3,3-dimethylbutyl)amino]propanal
CID 88884034
3-(Tert-butylamino)-2,2-dimethylpropanal
CID 298051
3-(Butylamino)butanal
CID 13720910
3-[(2,2-Dimethyl-3-oxopropyl)amino]-2,2-dimethylpropanal
CID 15055098
3-(Butylamino)-2,2-dimethylpropanal
CID 15555429

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-2-methylpropanal?
The IUPAC name of 3-(butylamino)-2-methylpropanal (CID 91475386) is 3-(butylamino)-2-methylpropanal.
What is the SMILES notation for 3-(butylamino)-2-methylpropanal?
The canonical SMILES for 3-(butylamino)-2-methylpropanal is CCCCNCC(C)C=O.
What is the InChIKey of 3-(butylamino)-2-methylpropanal?
The InChIKey is IXFQJQIJHAOWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO/c1-3-4-5-9-6-8(2)7-10/h7-9H,3-6H2,1-2H3.
What are the key properties of 3-(butylamino)-2-methylpropanal?
3-(butylamino)-2-methylpropanal has a molecular weight of 143.23 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-2-methylpropanal is sourced from PubChem (CID 91475386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).