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

C15H20ClN — CID 102861379

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)cyclobutanamine
SMILESClCCN(CC1Cc2ccccc21)C1CCC1
InChIInChI=1S/C15H20ClN/c16-8-9-17(14-5-3-6-14)11-13-10-12-4-1-2-7-15(12)13/h1-2,4,7,13-14H,3,5-6,8-11H2
InChIKeySICHNNFKXKUNJI-UHFFFAOYSA-N
MW249.78 g/mol
LogP3.42
Rot. Bonds5

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

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)cyclobutanamine (PubChem CID 102861379) has the molecular formula C15H20ClN and a molecular weight of 249.78 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)cyclobutanamine.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)cyclobutanamine
PubChem CID102861379
Molecular FormulaC15H20ClN
Molecular Weight249.78 g/mol
Exact Mass249.13
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)cyclobutanamine
SMILESClCCN(CC1Cc2ccccc21)C1CCC1
InChIInChI=1S/C15H20ClN/c16-8-9-17(14-5-3-6-14)11-13-10-12-4-1-2-7-15(12)13/h1-2,4,7,13-14H,3,5-6,8-11H2
InChIKeySICHNNFKXKUNJI-UHFFFAOYSA-N
XLogP3.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.78
LogP ≤ 53.42
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-chloroethyl)cyclohexanamine
CID 66394307
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-bromoethyl)cyclopentanamine
CID 80673360
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)propan-1-amine
CID 66394694
N-(3-chloropropyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclobutanamine
CID 102860429
methyl 2-[7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl(cyclopentyl)amino]acetate
CID 115536740
N-(2-bromoethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)cyclopropanamine
CID 80668709
2-(aminomethyl)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcyclohexan-1-amine
CID 66418374
7-(bromomethyl)bicyclo[4.2.0]octa-1,3,5-triene
CID 65438345
N-ethyl-N-(1,2,3,4-tetrahydroisoquinolin-4-ylmethyl)cyclohexanamine
CID 65262124
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-methyloctan-1-amine
CID 23382324
N-butyl-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclopropanamine
CID 79315230

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)cyclobutanamine?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)cyclobutanamine (CID 102861379) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)cyclobutanamine.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)cyclobutanamine?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)cyclobutanamine is ClCCN(CC1Cc2ccccc21)C1CCC1.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)cyclobutanamine?
The InChIKey is SICHNNFKXKUNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN/c16-8-9-17(14-5-3-6-14)11-13-10-12-4-1-2-7-15(12)13/h1-2,4,7,13-14H,3,5-6,8-11H2.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)cyclobutanamine?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)cyclobutanamine has a molecular weight of 249.78 g/mol, XLogP of 3.42, 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-chloroethyl)cyclobutanamine is sourced from PubChem (CID 102861379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).