(1,3-dimethylcyclobut-2-en-1-yl)methanamine

C7H13N — CID 23264406

IUPAC(1,3-dimethylcyclobut-2-en-1-yl)methanamine
SMILESCC1=CC(C)(CN)C1
InChIInChI=1S/C7H13N/c1-6-3-7(2,4-6)5-8/h3H,4-5,8H2,1-2H3
InChIKeyZPZJGYJKXXTWQH-UHFFFAOYSA-N
MW111.19 g/mol
LogP1.30
Rot. Bonds1

About (1,3-dimethylcyclobut-2-en-1-yl)methanamine

(1,3-dimethylcyclobut-2-en-1-yl)methanamine (PubChem CID 23264406) has the molecular formula C7H13N and a molecular weight of 111.19 g/mol. Its IUPAC name is (1,3-dimethylcyclobut-2-en-1-yl)methanamine.

Molecular Properties

Compound Name(1,3-dimethylcyclobut-2-en-1-yl)methanamine
PubChem CID23264406
Molecular FormulaC7H13N
Molecular Weight111.19 g/mol
Exact Mass111.10
IUPAC Name(1,3-dimethylcyclobut-2-en-1-yl)methanamine
SMILESCC1=CC(C)(CN)C1
InChIInChI=1S/C7H13N/c1-6-3-7(2,4-6)5-8/h3H,4-5,8H2,1-2H3
InChIKeyZPZJGYJKXXTWQH-UHFFFAOYSA-N
XLogP1.30
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.19
LogP ≤ 51.30
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 (1,3-dimethylcyclobut-2-en-1-yl)methanamine?
The IUPAC name of (1,3-dimethylcyclobut-2-en-1-yl)methanamine (CID 23264406) is (1,3-dimethylcyclobut-2-en-1-yl)methanamine.
What is the SMILES notation for (1,3-dimethylcyclobut-2-en-1-yl)methanamine?
The canonical SMILES for (1,3-dimethylcyclobut-2-en-1-yl)methanamine is CC1=CC(C)(CN)C1.
What is the InChIKey of (1,3-dimethylcyclobut-2-en-1-yl)methanamine?
The InChIKey is ZPZJGYJKXXTWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N/c1-6-3-7(2,4-6)5-8/h3H,4-5,8H2,1-2H3.
What are the key properties of (1,3-dimethylcyclobut-2-en-1-yl)methanamine?
(1,3-dimethylcyclobut-2-en-1-yl)methanamine has a molecular weight of 111.19 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylcyclobut-2-en-1-yl)methanamine is sourced from PubChem (CID 23264406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).