N-(cyclohex-3-en-1-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

C13H22N2 — CID 79508370

IUPACN-(cyclohex-3-en-1-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC1=CCC(CNC2=NCCCCC2)CC1
InChIInChI=1S/C13H22N2/c1-3-7-12(8-4-1)11-15-13-9-5-2-6-10-14-13/h1,3,12H,2,4-11H2,(H,14,15)
InChIKeyALTOBXXHXCEIDD-UHFFFAOYSA-N
MW206.33 g/mol
LogP2.90
Rot. Bonds2

About N-(cyclohex-3-en-1-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-(cyclohex-3-en-1-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 79508370) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is N-(cyclohex-3-en-1-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(cyclohex-3-en-1-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID79508370
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC NameN-(cyclohex-3-en-1-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC1=CCC(CNC2=NCCCCC2)CC1
InChIInChI=1S/C13H22N2/c1-3-7-12(8-4-1)11-15-13-9-5-2-6-10-14-13/h1,3,12H,2,4-11H2,(H,14,15)
InChIKeyALTOBXXHXCEIDD-UHFFFAOYSA-N
XLogP2.90
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.90
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 N-(cyclohex-3-en-1-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 79508370) is N-(cyclohex-3-en-1-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(cyclohex-3-en-1-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(cyclohex-3-en-1-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is C1=CCC(CNC2=NCCCCC2)CC1.
What is the InChIKey of N-(cyclohex-3-en-1-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is ALTOBXXHXCEIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2/c1-3-7-12(8-4-1)11-15-13-9-5-2-6-10-14-13/h1,3,12H,2,4-11H2,(H,14,15).
What are the key properties of N-(cyclohex-3-en-1-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(cyclohex-3-en-1-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 206.33 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohex-3-en-1-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 79508370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).