3-[di(propan-2-yl)amino]butanal

C10H21NO — CID 13460903

IUPAC3-[di(propan-2-yl)amino]butanal
SMILESCC(C)N(C(C)C)C(C)CC=O
InChIInChI=1S/C10H21NO/c1-8(2)11(9(3)4)10(5)6-7-12/h7-10H,6H2,1-5H3
InChIKeyNMYTWCJLORDAKN-UHFFFAOYSA-N
MW171.28 g/mol
LogP2.08
Rot. Bonds5

About 3-[di(propan-2-yl)amino]butanal

3-[di(propan-2-yl)amino]butanal (PubChem CID 13460903) has the molecular formula C10H21NO and a molecular weight of 171.28 g/mol. Its IUPAC name is 3-[di(propan-2-yl)amino]butanal.

Molecular Properties

Compound Name3-[di(propan-2-yl)amino]butanal
PubChem CID13460903
Molecular FormulaC10H21NO
Molecular Weight171.28 g/mol
Exact Mass171.16
IUPAC Name3-[di(propan-2-yl)amino]butanal
SMILESCC(C)N(C(C)C)C(C)CC=O
InChIInChI=1S/C10H21NO/c1-8(2)11(9(3)4)10(5)6-7-12/h7-10H,6H2,1-5H3
InChIKeyNMYTWCJLORDAKN-UHFFFAOYSA-N
XLogP2.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.28
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[di(propan-2-yl)amino]butanal?
The IUPAC name of 3-[di(propan-2-yl)amino]butanal (CID 13460903) is 3-[di(propan-2-yl)amino]butanal.
What is the SMILES notation for 3-[di(propan-2-yl)amino]butanal?
The canonical SMILES for 3-[di(propan-2-yl)amino]butanal is CC(C)N(C(C)C)C(C)CC=O.
What is the InChIKey of 3-[di(propan-2-yl)amino]butanal?
The InChIKey is NMYTWCJLORDAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO/c1-8(2)11(9(3)4)10(5)6-7-12/h7-10H,6H2,1-5H3.
What are the key properties of 3-[di(propan-2-yl)amino]butanal?
3-[di(propan-2-yl)amino]butanal has a molecular weight of 171.28 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[di(propan-2-yl)amino]butanal is sourced from PubChem (CID 13460903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).