N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromoethanamine

C11H14BrN — CID 114505182

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromoethanamine
SMILESBrCCNCC1Cc2ccccc21
InChIInChI=1S/C11H14BrN/c12-5-6-13-8-10-7-9-3-1-2-4-11(9)10/h1-4,10,13H,5-8H2
InChIKeyGNOZAIHHXRPMDC-UHFFFAOYSA-N
MW240.14 g/mol
LogP2.31
Rot. Bonds4

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromoethanamine

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromoethanamine (PubChem CID 114505182) has the molecular formula C11H14BrN and a molecular weight of 240.14 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromoethanamine.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromoethanamine
PubChem CID114505182
Molecular FormulaC11H14BrN
Molecular Weight240.14 g/mol
Exact Mass239.03
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromoethanamine
SMILESBrCCNCC1Cc2ccccc21
InChIInChI=1S/C11H14BrN/c12-5-6-13-8-10-7-9-3-1-2-4-11(9)10/h1-4,10,13H,5-8H2
InChIKeyGNOZAIHHXRPMDC-UHFFFAOYSA-N
XLogP2.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.14
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)ethanamine
CID 114505328
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)heptan-1-amine
CID 54922061
7-(bromomethyl)bicyclo[4.2.0]octa-1,3,5-triene
CID 65438345
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanamide
CID 66418506
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbutan-2-ol
CID 79356097
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pent-3-yn-1-amine
CID 104807157
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 66419100
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2-difluoroethanamine
CID 66396572
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2-methoxyethoxy)ethanamine
CID 66418901
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-propoxypropan-1-amine
CID 82940467
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-pyridin-3-ylethanamine
CID 66419486
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 106813123

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromoethanamine?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromoethanamine (CID 114505182) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromoethanamine.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromoethanamine?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromoethanamine is BrCCNCC1Cc2ccccc21.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromoethanamine?
The InChIKey is GNOZAIHHXRPMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN/c12-5-6-13-8-10-7-9-3-1-2-4-11(9)10/h1-4,10,13H,5-8H2.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromoethanamine?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromoethanamine has a molecular weight of 240.14 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromoethanamine is sourced from PubChem (CID 114505182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).