2-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine

C9H16N2 — CID 10702801

IUPAC2-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC=CCC1CCCCC(N)=N1
InChIInChI=1S/C9H16N2/c1-2-5-8-6-3-4-7-9(10)11-8/h2,8H,1,3-7H2,(H2,10,11)
InChIKeyWWIMYYAFPJINKP-UHFFFAOYSA-N
MW152.24 g/mol
LogP1.86
Rot. Bonds2

About 2-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine

2-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 10702801) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 2-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound Name2-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID10702801
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name2-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC=CCC1CCCCC(N)=N1
InChIInChI=1S/C9H16N2/c1-2-5-8-6-3-4-7-9(10)11-8/h2,8H,1,3-7H2,(H2,10,11)
InChIKeyWWIMYYAFPJINKP-UHFFFAOYSA-N
XLogP1.86
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 51.86
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 2-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of 2-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 10702801) is 2-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for 2-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for 2-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine is C=CCC1CCCCC(N)=N1.
What is the InChIKey of 2-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is WWIMYYAFPJINKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c1-2-5-8-6-3-4-7-9(10)11-8/h2,8H,1,3-7H2,(H2,10,11).
What are the key properties of 2-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
2-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 152.24 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 10702801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).