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

C17H24ClN — CID 66394696

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-[2-(chloromethyl)cyclohexyl]methanamine
SMILESClCC1CCCCC1CNCC1Cc2ccccc21
InChIInChI=1S/C17H24ClN/c18-10-14-6-1-2-7-15(14)11-19-12-16-9-13-5-3-4-8-17(13)16/h3-5,8,14-16,19H,1-2,6-7,9-12H2
InChIKeyGTLWIUOAKVKZLH-UHFFFAOYSA-N
MW277.84 g/mol
LogP3.96
Rot. Bonds5

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

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-[2-(chloromethyl)cyclohexyl]methanamine (PubChem CID 66394696) 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)-1-[2-(chloromethyl)cyclohexyl]methanamine.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-[2-(chloromethyl)cyclohexyl]methanamine
PubChem CID66394696
Molecular FormulaC17H24ClN
Molecular Weight277.84 g/mol
Exact Mass277.16
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-[2-(chloromethyl)cyclohexyl]methanamine
SMILESClCC1CCCCC1CNCC1Cc2ccccc21
InChIInChI=1S/C17H24ClN/c18-10-14-6-1-2-7-15(14)11-19-12-16-9-13-5-3-4-8-17(13)16/h3-5,8,14-16,19H,1-2,6-7,9-12H2
InChIKeyGTLWIUOAKVKZLH-UHFFFAOYSA-N
XLogP3.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.84
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-[2-(chloromethyl)cyclohexyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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)-1-(3-chlorocyclobutyl)methanamine
CID 66394889
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromoethanamine
CID 114505182
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 106813123
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2-difluoroethanamine
CID 66396572
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)methanamine
CID 79218793
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-cyclopentylethanamine
CID 62633000
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanamide
CID 66418506
2-[(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)methyl]-6-methylphenol
CID 112554699
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 107166183
(2R)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propan-2-ol
CID 106932270
N-[[2-(chloromethyl)cyclohexyl]methyl]-2,2-difluoro-2-phenylethanamine
CID 116790557

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-[2-(chloromethyl)cyclohexyl]methanamine?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-[2-(chloromethyl)cyclohexyl]methanamine (CID 66394696) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-[2-(chloromethyl)cyclohexyl]methanamine.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-[2-(chloromethyl)cyclohexyl]methanamine?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-[2-(chloromethyl)cyclohexyl]methanamine is ClCC1CCCCC1CNCC1Cc2ccccc21.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-[2-(chloromethyl)cyclohexyl]methanamine?
The InChIKey is GTLWIUOAKVKZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN/c18-10-14-6-1-2-7-15(14)11-19-12-16-9-13-5-3-4-8-17(13)16/h3-5,8,14-16,19H,1-2,6-7,9-12H2.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-[2-(chloromethyl)cyclohexyl]methanamine?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-[2-(chloromethyl)cyclohexyl]methanamine has a molecular weight of 277.84 g/mol, XLogP of 3.96, 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)-1-[2-(chloromethyl)cyclohexyl]methanamine is sourced from PubChem (CID 66394696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).