2,2-dimethylbut-3-en-1-amine

C6H13N — CID 642326

IUPAC2,2-dimethylbut-3-en-1-amine
SMILESC=CC(C)(C)CN
InChIInChI=1S/C6H13N/c1-4-6(2,3)5-7/h4H,1,5,7H2,2-3H3
InChIKeyQYINCSDHMJPJRV-UHFFFAOYSA-N
MW99.18 g/mol
LogP1.16
Rot. Bonds2

About 2,2-dimethylbut-3-en-1-amine

2,2-dimethylbut-3-en-1-amine (PubChem CID 642326) has the molecular formula C6H13N and a molecular weight of 99.18 g/mol. Its IUPAC name is 2,2-dimethylbut-3-en-1-amine.

Molecular Properties

Compound Name2,2-dimethylbut-3-en-1-amine
PubChem CID642326
Molecular FormulaC6H13N
Molecular Weight99.18 g/mol
Exact Mass99.10
IUPAC Name2,2-dimethylbut-3-en-1-amine
SMILESC=CC(C)(C)CN
InChIInChI=1S/C6H13N/c1-4-6(2,3)5-7/h4H,1,5,7H2,2-3H3
InChIKeyQYINCSDHMJPJRV-UHFFFAOYSA-N
XLogP1.16
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.18
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbut-3-en-1-amine?
The IUPAC name of 2,2-dimethylbut-3-en-1-amine (CID 642326) is 2,2-dimethylbut-3-en-1-amine.
What is the SMILES notation for 2,2-dimethylbut-3-en-1-amine?
The canonical SMILES for 2,2-dimethylbut-3-en-1-amine is C=CC(C)(C)CN.
What is the InChIKey of 2,2-dimethylbut-3-en-1-amine?
The InChIKey is QYINCSDHMJPJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N/c1-4-6(2,3)5-7/h4H,1,5,7H2,2-3H3.
What are the key properties of 2,2-dimethylbut-3-en-1-amine?
2,2-dimethylbut-3-en-1-amine has a molecular weight of 99.18 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbut-3-en-1-amine is sourced from PubChem (CID 642326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).