3-but-3-enoxy-N-tert-butyl-2,2-dimethylpropan-1-amine

C13H27NO — CID 79621154

IUPAC3-but-3-enoxy-N-tert-butyl-2,2-dimethylpropan-1-amine
SMILESC=CCCOCC(C)(C)CNC(C)(C)C
InChIInChI=1S/C13H27NO/c1-7-8-9-15-11-13(5,6)10-14-12(2,3)4/h7,14H,1,8-11H2,2-6H3
InChIKeyKBZJKDYGXRNVCQ-UHFFFAOYSA-N
MW213.36 g/mol
LogP2.99
Rot. Bonds7

About 3-but-3-enoxy-N-tert-butyl-2,2-dimethylpropan-1-amine

3-but-3-enoxy-N-tert-butyl-2,2-dimethylpropan-1-amine (PubChem CID 79621154) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 3-but-3-enoxy-N-tert-butyl-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-but-3-enoxy-N-tert-butyl-2,2-dimethylpropan-1-amine
PubChem CID79621154
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name3-but-3-enoxy-N-tert-butyl-2,2-dimethylpropan-1-amine
SMILESC=CCCOCC(C)(C)CNC(C)(C)C
InChIInChI=1S/C13H27NO/c1-7-8-9-15-11-13(5,6)10-14-12(2,3)4/h7,14H,1,8-11H2,2-6H3
InChIKeyKBZJKDYGXRNVCQ-UHFFFAOYSA-N
XLogP2.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 52.99
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 3-but-3-enoxy-N-tert-butyl-2,2-dimethylpropan-1-amine?
The IUPAC name of 3-but-3-enoxy-N-tert-butyl-2,2-dimethylpropan-1-amine (CID 79621154) is 3-but-3-enoxy-N-tert-butyl-2,2-dimethylpropan-1-amine.
What is the SMILES notation for 3-but-3-enoxy-N-tert-butyl-2,2-dimethylpropan-1-amine?
The canonical SMILES for 3-but-3-enoxy-N-tert-butyl-2,2-dimethylpropan-1-amine is C=CCCOCC(C)(C)CNC(C)(C)C.
What is the InChIKey of 3-but-3-enoxy-N-tert-butyl-2,2-dimethylpropan-1-amine?
The InChIKey is KBZJKDYGXRNVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-7-8-9-15-11-13(5,6)10-14-12(2,3)4/h7,14H,1,8-11H2,2-6H3.
What are the key properties of 3-but-3-enoxy-N-tert-butyl-2,2-dimethylpropan-1-amine?
3-but-3-enoxy-N-tert-butyl-2,2-dimethylpropan-1-amine has a molecular weight of 213.36 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enoxy-N-tert-butyl-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 79621154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).