bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;hydrochloride

C8H10ClN — CID 91844882

IUPACbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;hydrochloride
SMILESCl.Nc1ccc2c(c1)CC2
InChIInChI=1S/C8H9N.ClH/c9-8-4-3-6-1-2-7(6)5-8;/h3-5H,1-2,9H2;1H
InChIKeyLHUAGIGSYLCNAS-UHFFFAOYSA-N
MW155.63 g/mol
LogP1.79
Rot. Bonds

About bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;hydrochloride

bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;hydrochloride (PubChem CID 91844882) has the molecular formula C8H10ClN and a molecular weight of 155.63 g/mol. Its IUPAC name is bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;hydrochloride.

Molecular Properties

Compound Namebicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;hydrochloride
PubChem CID91844882
Molecular FormulaC8H10ClN
Molecular Weight155.63 g/mol
Exact Mass155.05
IUPAC Namebicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;hydrochloride
SMILESCl.Nc1ccc2c(c1)CC2
InChIInChI=1S/C8H9N.ClH/c9-8-4-3-6-1-2-7(6)5-8;/h3-5H,1-2,9H2;1H
InChIKeyLHUAGIGSYLCNAS-UHFFFAOYSA-N
XLogP1.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.63
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

p-Toluidine
CID 7813
4-Aminobiphenyl
CID 7102
2-Naphthylamine
CID 7057
3,4-Dimethylaniline
CID 7248
m-Toluidine
CID 7934
2,4,5-Trimethylaniline
CID 8717
Benzenamine, 4-methyl-, hydrochloride (1:1)
CID 10891
4-Isopropylaniline
CID 7464
2,3-Dimethylaniline
CID 6893
4-Ethylaniline
CID 11504
3-Aminobiphenyl
CID 16717
4-Butylaniline
CID 7694

Frequently Asked Questions

What is the IUPAC name of bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;hydrochloride?
The IUPAC name of bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;hydrochloride (CID 91844882) is bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;hydrochloride.
What is the SMILES notation for bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;hydrochloride?
The canonical SMILES for bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;hydrochloride is Cl.Nc1ccc2c(c1)CC2.
What is the InChIKey of bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;hydrochloride?
The InChIKey is LHUAGIGSYLCNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N.ClH/c9-8-4-3-6-1-2-7(6)5-8;/h3-5H,1-2,9H2;1H.
What are the key properties of bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;hydrochloride?
bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;hydrochloride has a molecular weight of 155.63 g/mol, XLogP of 1.79, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;hydrochloride is sourced from PubChem (CID 91844882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).