4,4-diethoxybutan-2-amine

C8H19NO2 — CID 87362117

IUPAC4,4-diethoxybutan-2-amine
SMILESCCOC(CC(C)N)OCC
InChIInChI=1S/C8H19NO2/c1-4-10-8(11-5-2)6-7(3)9/h7-8H,4-6,9H2,1-3H3
InChIKeyXMVZREUUKNXKBL-UHFFFAOYSA-N
MW161.24 g/mol
LogP1.12
Rot. Bonds6

About 4,4-diethoxybutan-2-amine

4,4-diethoxybutan-2-amine (PubChem CID 87362117) has the molecular formula C8H19NO2 and a molecular weight of 161.24 g/mol. Its IUPAC name is 4,4-diethoxybutan-2-amine.

Molecular Properties

Compound Name4,4-diethoxybutan-2-amine
PubChem CID87362117
Molecular FormulaC8H19NO2
Molecular Weight161.24 g/mol
Exact Mass161.14
IUPAC Name4,4-diethoxybutan-2-amine
SMILESCCOC(CC(C)N)OCC
InChIInChI=1S/C8H19NO2/c1-4-10-8(11-5-2)6-7(3)9/h7-8H,4-6,9H2,1-3H3
InChIKeyXMVZREUUKNXKBL-UHFFFAOYSA-N
XLogP1.12
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.24
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-diethoxybutan-2-amine?
The IUPAC name of 4,4-diethoxybutan-2-amine (CID 87362117) is 4,4-diethoxybutan-2-amine.
What is the SMILES notation for 4,4-diethoxybutan-2-amine?
The canonical SMILES for 4,4-diethoxybutan-2-amine is CCOC(CC(C)N)OCC.
What is the InChIKey of 4,4-diethoxybutan-2-amine?
The InChIKey is XMVZREUUKNXKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO2/c1-4-10-8(11-5-2)6-7(3)9/h7-8H,4-6,9H2,1-3H3.
What are the key properties of 4,4-diethoxybutan-2-amine?
4,4-diethoxybutan-2-amine has a molecular weight of 161.24 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethoxybutan-2-amine is sourced from PubChem (CID 87362117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).