4-(3,3-dimethylbutoxy)but-2-en-1-amine

C10H21NO — CID 77135452

IUPAC4-(3,3-dimethylbutoxy)but-2-en-1-amine
SMILESCC(C)(C)CCOCC=CCN
InChIInChI=1S/C10H21NO/c1-10(2,3)6-9-12-8-5-4-7-11/h4-5H,6-9,11H2,1-3H3
InChIKeyFOLFFLAPKJNOOO-UHFFFAOYSA-N
MW171.28 g/mol
LogP1.95
Rot. Bonds5

About 4-(3,3-dimethylbutoxy)but-2-en-1-amine

4-(3,3-dimethylbutoxy)but-2-en-1-amine (PubChem CID 77135452) has the molecular formula C10H21NO and a molecular weight of 171.28 g/mol. Its IUPAC name is 4-(3,3-dimethylbutoxy)but-2-en-1-amine.

Molecular Properties

Compound Name4-(3,3-dimethylbutoxy)but-2-en-1-amine
PubChem CID77135452
Molecular FormulaC10H21NO
Molecular Weight171.28 g/mol
Exact Mass171.16
IUPAC Name4-(3,3-dimethylbutoxy)but-2-en-1-amine
SMILESCC(C)(C)CCOCC=CCN
InChIInChI=1S/C10H21NO/c1-10(2,3)6-9-12-8-5-4-7-11/h4-5H,6-9,11H2,1-3H3
InChIKeyFOLFFLAPKJNOOO-UHFFFAOYSA-N
XLogP1.95
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutoxy)but-2-en-1-amine?
The IUPAC name of 4-(3,3-dimethylbutoxy)but-2-en-1-amine (CID 77135452) is 4-(3,3-dimethylbutoxy)but-2-en-1-amine.
What is the SMILES notation for 4-(3,3-dimethylbutoxy)but-2-en-1-amine?
The canonical SMILES for 4-(3,3-dimethylbutoxy)but-2-en-1-amine is CC(C)(C)CCOCC=CCN.
What is the InChIKey of 4-(3,3-dimethylbutoxy)but-2-en-1-amine?
The InChIKey is FOLFFLAPKJNOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO/c1-10(2,3)6-9-12-8-5-4-7-11/h4-5H,6-9,11H2,1-3H3.
What are the key properties of 4-(3,3-dimethylbutoxy)but-2-en-1-amine?
4-(3,3-dimethylbutoxy)but-2-en-1-amine has a molecular weight of 171.28 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutoxy)but-2-en-1-amine is sourced from PubChem (CID 77135452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).