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

C9H17ClN2 — CID 45259623

IUPAC6-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESC=CCC1CCCCN=C1N.Cl
InChIInChI=1S/C9H16N2.ClH/c1-2-5-8-6-3-4-7-11-9(8)10;/h2,8H,1,3-7H2,(H2,10,11);1H
InChIKeyMWTWFHGNUIWLLW-UHFFFAOYSA-N
MW188.70 g/mol
LogP2.14
Rot. Bonds2

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

6-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (PubChem CID 45259623) has the molecular formula C9H17ClN2 and a molecular weight of 188.70 g/mol. Its IUPAC name is 6-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.

Molecular Properties

Compound Name6-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
PubChem CID45259623
Molecular FormulaC9H17ClN2
Molecular Weight188.70 g/mol
Exact Mass188.11
IUPAC Name6-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESC=CCC1CCCCN=C1N.Cl
InChIInChI=1S/C9H16N2.ClH/c1-2-5-8-6-3-4-7-11-9(8)10;/h2,8H,1,3-7H2,(H2,10,11);1H
InChIKeyMWTWFHGNUIWLLW-UHFFFAOYSA-N
XLogP2.14
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.70
LogP ≤ 52.14
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 6-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The IUPAC name of 6-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (CID 45259623) is 6-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.
What is the SMILES notation for 6-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The canonical SMILES for 6-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride is C=CCC1CCCCN=C1N.Cl.
What is the InChIKey of 6-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The InChIKey is MWTWFHGNUIWLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2.ClH/c1-2-5-8-6-3-4-7-11-9(8)10;/h2,8H,1,3-7H2,(H2,10,11);1H.
What are the key properties of 6-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
6-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride has a molecular weight of 188.70 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride is sourced from PubChem (CID 45259623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).