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

C12H20N2 — CID 79504469

IUPACN-cyclohex-3-en-1-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC1=CCC(NC2=NCCCCC2)CC1
InChIInChI=1S/C12H20N2/c1-3-7-11(8-4-1)14-12-9-5-2-6-10-13-12/h1,3,11H,2,4-10H2,(H,13,14)
InChIKeyBEWJWBRCHLYWND-UHFFFAOYSA-N
MW192.31 g/mol
LogP2.66
Rot. Bonds1

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

N-cyclohex-3-en-1-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 79504469) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is N-cyclohex-3-en-1-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-cyclohex-3-en-1-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID79504469
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC NameN-cyclohex-3-en-1-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC1=CCC(NC2=NCCCCC2)CC1
InChIInChI=1S/C12H20N2/c1-3-7-11(8-4-1)14-12-9-5-2-6-10-13-12/h1,3,11H,2,4-10H2,(H,13,14)
InChIKeyBEWJWBRCHLYWND-UHFFFAOYSA-N
XLogP2.66
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 52.66
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-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-cyclohex-3-en-1-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 79504469) is N-cyclohex-3-en-1-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-cyclohex-3-en-1-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-cyclohex-3-en-1-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine is C1=CCC(NC2=NCCCCC2)CC1.
What is the InChIKey of N-cyclohex-3-en-1-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is BEWJWBRCHLYWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2/c1-3-7-11(8-4-1)14-12-9-5-2-6-10-13-12/h1,3,11H,2,4-10H2,(H,13,14).
What are the key properties of N-cyclohex-3-en-1-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-cyclohex-3-en-1-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 192.31 g/mol, XLogP of 2.66, 1 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-yl-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 79504469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).