2-methyl-2-pent-3-ynylazepane

C12H21N — CID 104806626

IUPAC2-methyl-2-pent-3-ynylazepane
SMILESCC#CCCC1(C)CCCCCN1
InChIInChI=1S/C12H21N/c1-3-4-6-9-12(2)10-7-5-8-11-13-12/h13H,5-11H2,1-2H3
InChIKeyCXFRUJQHZPCYTP-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.71
Rot. Bonds2

About 2-methyl-2-pent-3-ynylazepane

2-methyl-2-pent-3-ynylazepane (PubChem CID 104806626) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 2-methyl-2-pent-3-ynylazepane.

Molecular Properties

Compound Name2-methyl-2-pent-3-ynylazepane
PubChem CID104806626
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name2-methyl-2-pent-3-ynylazepane
SMILESCC#CCCC1(C)CCCCCN1
InChIInChI=1S/C12H21N/c1-3-4-6-9-12(2)10-7-5-8-11-13-12/h13H,5-11H2,1-2H3
InChIKeyCXFRUJQHZPCYTP-UHFFFAOYSA-N
XLogP2.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-pent-3-ynylpyrrolidine
CID 104806320
2-pent-3-ynyl-2-propylpyrrolidine
CID 104806327
2-but-2-ynyl-2-propan-2-ylazepane
CID 79117232
2-methyl-2-(3-methylsulfonylpropyl)azepane
CID 79119216
2-methyl-2-(2-phenylethyl)azepane
CID 79118526
2-(4-methoxybutyl)-2-methylpiperidine
CID 117271567
1-methyl-4-[2-(2-methylpiperidin-2-yl)ethyl]piperazine
CID 117271787
N-methyl-N-[(2-methylpiperidin-2-yl)methyl]propan-2-amine
CID 104594706
4-pent-3-ynylpiperidin-4-ol
CID 104809323
(1-pent-3-ynylcyclopentyl)methanamine
CID 126977362
2-(3,3-dimethylbutyl)-2-methylpyrrolidine
CID 66466219
N,N,N'-trimethyl-N'-[(2-methylpiperidin-2-yl)methyl]ethane-1,2-diamine
CID 104595090

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-pent-3-ynylazepane?
The IUPAC name of 2-methyl-2-pent-3-ynylazepane (CID 104806626) is 2-methyl-2-pent-3-ynylazepane.
What is the SMILES notation for 2-methyl-2-pent-3-ynylazepane?
The canonical SMILES for 2-methyl-2-pent-3-ynylazepane is CC#CCCC1(C)CCCCCN1.
What is the InChIKey of 2-methyl-2-pent-3-ynylazepane?
The InChIKey is CXFRUJQHZPCYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-3-4-6-9-12(2)10-7-5-8-11-13-12/h13H,5-11H2,1-2H3.
What are the key properties of 2-methyl-2-pent-3-ynylazepane?
2-methyl-2-pent-3-ynylazepane has a molecular weight of 179.31 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-pent-3-ynylazepane is sourced from PubChem (CID 104806626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).