2-methyl-4-(2-methylidenebut-3-enyl)azepane

C12H21N — CID 87132448

IUPAC2-methyl-4-(2-methylidenebut-3-enyl)azepane
SMILESC=CC(=C)CC1CCCNC(C)C1
InChIInChI=1S/C12H21N/c1-4-10(2)8-12-6-5-7-13-11(3)9-12/h4,11-13H,1-2,5-9H2,3H3
InChIKeyIBEDVAHZXSBTPJ-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.90
Rot. Bonds3

About 2-methyl-4-(2-methylidenebut-3-enyl)azepane

2-methyl-4-(2-methylidenebut-3-enyl)azepane (PubChem CID 87132448) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 2-methyl-4-(2-methylidenebut-3-enyl)azepane.

Molecular Properties

Compound Name2-methyl-4-(2-methylidenebut-3-enyl)azepane
PubChem CID87132448
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name2-methyl-4-(2-methylidenebut-3-enyl)azepane
SMILESC=CC(=C)CC1CCCNC(C)C1
InChIInChI=1S/C12H21N/c1-4-10(2)8-12-6-5-7-13-11(3)9-12/h4,11-13H,1-2,5-9H2,3H3
InChIKeyIBEDVAHZXSBTPJ-UHFFFAOYSA-N
XLogP2.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methylidenebut-3-enyl)azepane?
The IUPAC name of 2-methyl-4-(2-methylidenebut-3-enyl)azepane (CID 87132448) is 2-methyl-4-(2-methylidenebut-3-enyl)azepane.
What is the SMILES notation for 2-methyl-4-(2-methylidenebut-3-enyl)azepane?
The canonical SMILES for 2-methyl-4-(2-methylidenebut-3-enyl)azepane is C=CC(=C)CC1CCCNC(C)C1.
What is the InChIKey of 2-methyl-4-(2-methylidenebut-3-enyl)azepane?
The InChIKey is IBEDVAHZXSBTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-4-10(2)8-12-6-5-7-13-11(3)9-12/h4,11-13H,1-2,5-9H2,3H3.
What are the key properties of 2-methyl-4-(2-methylidenebut-3-enyl)azepane?
2-methyl-4-(2-methylidenebut-3-enyl)azepane has a molecular weight of 179.31 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylidenebut-3-enyl)azepane is sourced from PubChem (CID 87132448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).