N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2,4-dichlorophenyl)ethanamine

C17H17Cl2N — CID 66419281

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2,4-dichlorophenyl)ethanamine
SMILESClc1ccc(CCNCC2Cc3ccccc32)c(Cl)c1
InChIInChI=1S/C17H17Cl2N/c18-15-6-5-12(17(19)10-15)7-8-20-11-14-9-13-3-1-2-4-16(13)14/h1-6,10,14,20H,7-9,11H2
InChIKeyJMVGOGCUEUYDFW-UHFFFAOYSA-N
MW306.24 g/mol
LogP4.47
Rot. Bonds5

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2,4-dichlorophenyl)ethanamine

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2,4-dichlorophenyl)ethanamine (PubChem CID 66419281) has the molecular formula C17H17Cl2N and a molecular weight of 306.24 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2,4-dichlorophenyl)ethanamine.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2,4-dichlorophenyl)ethanamine
PubChem CID66419281
Molecular FormulaC17H17Cl2N
Molecular Weight306.24 g/mol
Exact Mass305.07
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2,4-dichlorophenyl)ethanamine
SMILESClc1ccc(CCNCC2Cc3ccccc32)c(Cl)c1
InChIInChI=1S/C17H17Cl2N/c18-15-6-5-12(17(19)10-15)7-8-20-11-14-9-13-3-1-2-4-16(13)14/h1-6,10,14,20H,7-9,11H2
InChIKeyJMVGOGCUEUYDFW-UHFFFAOYSA-N
XLogP4.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-2-fluorophenyl)methyl]methanamine
CID 114842025
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,5-dichloroaniline
CID 66419083
[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(2,4-dichlorophenyl)propan-2-yl]hydrazine
CID 105200217
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromoethanamine
CID 114505182
2-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]ethanamine
CID 17209606
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]methanamine
CID 66394858
4-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-3-chlorobenzamide
CID 102664711
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2-chloro-4-nitrophenyl)methyl]methanamine
CID 66396958
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-chloro-2,3-dihydro-1H-inden-2-amine
CID 81337822
2-(2,4-dichlorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 43193588
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-pyridin-3-ylethanamine
CID 66419486
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)heptan-1-amine
CID 54922061

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2,4-dichlorophenyl)ethanamine?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2,4-dichlorophenyl)ethanamine (CID 66419281) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2,4-dichlorophenyl)ethanamine.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2,4-dichlorophenyl)ethanamine?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2,4-dichlorophenyl)ethanamine is Clc1ccc(CCNCC2Cc3ccccc32)c(Cl)c1.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2,4-dichlorophenyl)ethanamine?
The InChIKey is JMVGOGCUEUYDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N/c18-15-6-5-12(17(19)10-15)7-8-20-11-14-9-13-3-1-2-4-16(13)14/h1-6,10,14,20H,7-9,11H2.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2,4-dichlorophenyl)ethanamine?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2,4-dichlorophenyl)ethanamine has a molecular weight of 306.24 g/mol, XLogP of 4.47, 5 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-(2,4-dichlorophenyl)ethanamine is sourced from PubChem (CID 66419281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).