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

C16H22BrN — CID 80673360

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-bromoethyl)cyclopentanamine
SMILESBrCCN(CC1Cc2ccccc21)C1CCCC1
InChIInChI=1S/C16H22BrN/c17-9-10-18(15-6-2-3-7-15)12-14-11-13-5-1-4-8-16(13)14/h1,4-5,8,14-15H,2-3,6-7,9-12H2
InChIKeyTULNGNWJDGSKIQ-UHFFFAOYSA-N
MW308.26 g/mol
LogP3.97
Rot. Bonds5

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

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-bromoethyl)cyclopentanamine (PubChem CID 80673360) has the molecular formula C16H22BrN and a molecular weight of 308.26 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-bromoethyl)cyclopentanamine.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-bromoethyl)cyclopentanamine
PubChem CID80673360
Molecular FormulaC16H22BrN
Molecular Weight308.26 g/mol
Exact Mass307.09
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-bromoethyl)cyclopentanamine
SMILESBrCCN(CC1Cc2ccccc21)C1CCCC1
InChIInChI=1S/C16H22BrN/c17-9-10-18(15-6-2-3-7-15)12-14-11-13-5-1-4-8-16(13)14/h1,4-5,8,14-15H,2-3,6-7,9-12H2
InChIKeyTULNGNWJDGSKIQ-UHFFFAOYSA-N
XLogP3.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-bromoethyl)cyclobutanamine
CID 102861027
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)cyclohexanamine
CID 66394307
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)cyclobutanamine
CID 102861379
N-(2-bromoethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)cyclopropanamine
CID 80668709
methyl 2-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(cyclopentyl)amino]acetate
CID 115536740
N-(2-bromoethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)cyclopropanamine
CID 104771418
7-(bromomethyl)bicyclo[4.2.0]octa-1,3,5-triene
CID 65438345
N-(2-bromoethyl)-N-(cyclobutylmethyl)cyclopentanamine
CID 80672742
2-(aminomethyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcyclohexan-1-amine
CID 66418374
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)propan-1-amine
CID 66394694
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)cyclopentanamine
CID 60815828
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromoethanamine
CID 114505182

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-bromoethyl)cyclopentanamine?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-bromoethyl)cyclopentanamine (CID 80673360) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-bromoethyl)cyclopentanamine.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-bromoethyl)cyclopentanamine?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-bromoethyl)cyclopentanamine is BrCCN(CC1Cc2ccccc21)C1CCCC1.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-bromoethyl)cyclopentanamine?
The InChIKey is TULNGNWJDGSKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN/c17-9-10-18(15-6-2-3-7-15)12-14-11-13-5-1-4-8-16(13)14/h1,4-5,8,14-15H,2-3,6-7,9-12H2.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-bromoethyl)cyclopentanamine?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-bromoethyl)cyclopentanamine has a molecular weight of 308.26 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 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)-N-(2-bromoethyl)cyclopentanamine is sourced from PubChem (CID 80673360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).