ethane;1-methyl-2,3,6,7-tetrahydroazepin-3-amine

C13H32N2 — CID 143617011

IUPACethane;1-methyl-2,3,6,7-tetrahydroazepin-3-amine
SMILESCC.CC.CC.CN1CCC=CC(N)C1
InChIInChI=1S/C7H14N2.3C2H6/c1-9-5-3-2-4-7(8)6-9;3*1-2/h2,4,7H,3,5-6,8H2,1H3;3*1-2H3
InChIKeyWBMBDGMJZHBFRY-UHFFFAOYSA-N
MW216.41 g/mol
LogP3.28
Rot. Bonds

About ethane;1-methyl-2,3,6,7-tetrahydroazepin-3-amine

ethane;1-methyl-2,3,6,7-tetrahydroazepin-3-amine (PubChem CID 143617011) has the molecular formula C13H32N2 and a molecular weight of 216.41 g/mol. Its IUPAC name is ethane;1-methyl-2,3,6,7-tetrahydroazepin-3-amine.

Molecular Properties

Compound Nameethane;1-methyl-2,3,6,7-tetrahydroazepin-3-amine
PubChem CID143617011
Molecular FormulaC13H32N2
Molecular Weight216.41 g/mol
Exact Mass216.26
IUPAC Nameethane;1-methyl-2,3,6,7-tetrahydroazepin-3-amine
SMILESCC.CC.CC.CN1CCC=CC(N)C1
InChIInChI=1S/C7H14N2.3C2H6/c1-9-5-3-2-4-7(8)6-9;3*1-2/h2,4,7H,3,5-6,8H2,1H3;3*1-2H3
InChIKeyWBMBDGMJZHBFRY-UHFFFAOYSA-N
XLogP3.28
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 ethane;1-methyl-2,3,6,7-tetrahydroazepin-3-amine?
The IUPAC name of ethane;1-methyl-2,3,6,7-tetrahydroazepin-3-amine (CID 143617011) is ethane;1-methyl-2,3,6,7-tetrahydroazepin-3-amine.
What is the SMILES notation for ethane;1-methyl-2,3,6,7-tetrahydroazepin-3-amine?
The canonical SMILES for ethane;1-methyl-2,3,6,7-tetrahydroazepin-3-amine is CC.CC.CC.CN1CCC=CC(N)C1.
What is the InChIKey of ethane;1-methyl-2,3,6,7-tetrahydroazepin-3-amine?
The InChIKey is WBMBDGMJZHBFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2.3C2H6/c1-9-5-3-2-4-7(8)6-9;3*1-2/h2,4,7H,3,5-6,8H2,1H3;3*1-2H3.
What are the key properties of ethane;1-methyl-2,3,6,7-tetrahydroazepin-3-amine?
ethane;1-methyl-2,3,6,7-tetrahydroazepin-3-amine has a molecular weight of 216.41 g/mol, XLogP of 3.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-2,3,6,7-tetrahydroazepin-3-amine is sourced from PubChem (CID 143617011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).