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

C17H24ClN — CID 66394307

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)cyclohexanamine
SMILESClCCN(CC1Cc2ccccc21)C1CCCCC1
InChIInChI=1S/C17H24ClN/c18-10-11-19(16-7-2-1-3-8-16)13-15-12-14-6-4-5-9-17(14)15/h4-6,9,15-16H,1-3,7-8,10-13H2
InChIKeyVSVQLJZEYBHYTK-UHFFFAOYSA-N
MW277.84 g/mol
LogP4.20
Rot. Bonds5

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

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)cyclohexanamine (PubChem CID 66394307) has the molecular formula C17H24ClN and a molecular weight of 277.84 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)cyclohexanamine.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)cyclohexanamine
PubChem CID66394307
Molecular FormulaC17H24ClN
Molecular Weight277.84 g/mol
Exact Mass277.16
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)cyclohexanamine
SMILESClCCN(CC1Cc2ccccc21)C1CCCCC1
InChIInChI=1S/C17H24ClN/c18-10-11-19(16-7-2-1-3-8-16)13-15-12-14-6-4-5-9-17(14)15/h4-6,9,15-16H,1-3,7-8,10-13H2
InChIKeyVSVQLJZEYBHYTK-UHFFFAOYSA-N
XLogP4.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.84
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)cyclohexanamine?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)cyclohexanamine (CID 66394307) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)cyclohexanamine.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)cyclohexanamine?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)cyclohexanamine is ClCCN(CC1Cc2ccccc21)C1CCCCC1.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)cyclohexanamine?
The InChIKey is VSVQLJZEYBHYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN/c18-10-11-19(16-7-2-1-3-8-16)13-15-12-14-6-4-5-9-17(14)15/h4-6,9,15-16H,1-3,7-8,10-13H2.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)cyclohexanamine?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-(2-chloroethyl)cyclohexanamine has a molecular weight of 277.84 g/mol, XLogP of 4.20, 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)cyclohexanamine is sourced from PubChem (CID 66394307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).