5,6-dimethyl-2,3,4,7-tetrahydro-1H-azepin-3-amine

C8H16N2 — CID 70248984

IUPAC5,6-dimethyl-2,3,4,7-tetrahydro-1H-azepin-3-amine
SMILESCC1=C(C)CC(N)CNC1
InChIInChI=1S/C8H16N2/c1-6-3-8(9)5-10-4-7(6)2/h8,10H,3-5,9H2,1-2H3
InChIKeyJGLHDVWHEZVPEA-UHFFFAOYSA-N
MW140.23 g/mol
LogP0.64
Rot. Bonds

About 5,6-dimethyl-2,3,4,7-tetrahydro-1H-azepin-3-amine

5,6-dimethyl-2,3,4,7-tetrahydro-1H-azepin-3-amine (PubChem CID 70248984) has the molecular formula C8H16N2 and a molecular weight of 140.23 g/mol. Its IUPAC name is 5,6-dimethyl-2,3,4,7-tetrahydro-1H-azepin-3-amine.

Molecular Properties

Compound Name5,6-dimethyl-2,3,4,7-tetrahydro-1H-azepin-3-amine
PubChem CID70248984
Molecular FormulaC8H16N2
Molecular Weight140.23 g/mol
Exact Mass140.13
IUPAC Name5,6-dimethyl-2,3,4,7-tetrahydro-1H-azepin-3-amine
SMILESCC1=C(C)CC(N)CNC1
InChIInChI=1S/C8H16N2/c1-6-3-8(9)5-10-4-7(6)2/h8,10H,3-5,9H2,1-2H3
InChIKeyJGLHDVWHEZVPEA-UHFFFAOYSA-N
XLogP0.64
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 50.64
H-Bond Donors ≤ 52
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 5,6-dimethyl-2,3,4,7-tetrahydro-1H-azepin-3-amine?
The IUPAC name of 5,6-dimethyl-2,3,4,7-tetrahydro-1H-azepin-3-amine (CID 70248984) is 5,6-dimethyl-2,3,4,7-tetrahydro-1H-azepin-3-amine.
What is the SMILES notation for 5,6-dimethyl-2,3,4,7-tetrahydro-1H-azepin-3-amine?
The canonical SMILES for 5,6-dimethyl-2,3,4,7-tetrahydro-1H-azepin-3-amine is CC1=C(C)CC(N)CNC1.
What is the InChIKey of 5,6-dimethyl-2,3,4,7-tetrahydro-1H-azepin-3-amine?
The InChIKey is JGLHDVWHEZVPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2/c1-6-3-8(9)5-10-4-7(6)2/h8,10H,3-5,9H2,1-2H3.
What are the key properties of 5,6-dimethyl-2,3,4,7-tetrahydro-1H-azepin-3-amine?
5,6-dimethyl-2,3,4,7-tetrahydro-1H-azepin-3-amine has a molecular weight of 140.23 g/mol, XLogP of 0.64, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2,3,4,7-tetrahydro-1H-azepin-3-amine is sourced from PubChem (CID 70248984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).