3-(butan-2-ylamino)-4-(methylamino)butanal

C9H20N2O — CID 131981698

IUPAC3-(butan-2-ylamino)-4-(methylamino)butanal
SMILESCCC(C)NC(CC=O)CNC
InChIInChI=1S/C9H20N2O/c1-4-8(2)11-9(5-6-12)7-10-3/h6,8-11H,4-5,7H2,1-3H3
InChIKeyLFTXXYMVXUZFMG-UHFFFAOYSA-N
MW172.27 g/mol
LogP0.55
Rot. Bonds7

About 3-(butan-2-ylamino)-4-(methylamino)butanal

3-(butan-2-ylamino)-4-(methylamino)butanal (PubChem CID 131981698) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is 3-(butan-2-ylamino)-4-(methylamino)butanal.

Molecular Properties

Compound Name3-(butan-2-ylamino)-4-(methylamino)butanal
PubChem CID131981698
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC Name3-(butan-2-ylamino)-4-(methylamino)butanal
SMILESCCC(C)NC(CC=O)CNC
InChIInChI=1S/C9H20N2O/c1-4-8(2)11-9(5-6-12)7-10-3/h6,8-11H,4-5,7H2,1-3H3
InChIKeyLFTXXYMVXUZFMG-UHFFFAOYSA-N
XLogP0.55
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-ylamino)-4-(methylamino)butanal?
The IUPAC name of 3-(butan-2-ylamino)-4-(methylamino)butanal (CID 131981698) is 3-(butan-2-ylamino)-4-(methylamino)butanal.
What is the SMILES notation for 3-(butan-2-ylamino)-4-(methylamino)butanal?
The canonical SMILES for 3-(butan-2-ylamino)-4-(methylamino)butanal is CCC(C)NC(CC=O)CNC.
What is the InChIKey of 3-(butan-2-ylamino)-4-(methylamino)butanal?
The InChIKey is LFTXXYMVXUZFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O/c1-4-8(2)11-9(5-6-12)7-10-3/h6,8-11H,4-5,7H2,1-3H3.
What are the key properties of 3-(butan-2-ylamino)-4-(methylamino)butanal?
3-(butan-2-ylamino)-4-(methylamino)butanal has a molecular weight of 172.27 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-ylamino)-4-(methylamino)butanal is sourced from PubChem (CID 131981698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).