N-[(8-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methyl]ethanamine

C19H20ClN — CID 163832084

IUPACN-[(8-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methyl]ethanamine
SMILESCCNCC12CCC(Cl)(c3ccccc31)c1ccccc12
InChIInChI=1S/C19H20ClN/c1-2-21-13-18-11-12-19(20,16-9-5-3-7-14(16)18)17-10-6-4-8-15(17)18/h3-10,21H,2,11-13H2,1H3
InChIKeyOEMAILVIMCRZDK-UHFFFAOYSA-N
MW297.83 g/mol
LogP4.17
Rot. Bonds3

About N-[(8-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methyl]ethanamine

N-[(8-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methyl]ethanamine (PubChem CID 163832084) has the molecular formula C19H20ClN and a molecular weight of 297.83 g/mol. Its IUPAC name is N-[(8-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(8-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methyl]ethanamine
PubChem CID163832084
Molecular FormulaC19H20ClN
Molecular Weight297.83 g/mol
Exact Mass297.13
IUPAC NameN-[(8-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methyl]ethanamine
SMILESCCNCC12CCC(Cl)(c3ccccc31)c1ccccc12
InChIInChI=1S/C19H20ClN/c1-2-21-13-18-11-12-19(20,16-9-5-3-7-14(16)18)17-10-6-4-8-15(17)18/h3-10,21H,2,11-13H2,1H3
InChIKeyOEMAILVIMCRZDK-UHFFFAOYSA-N
XLogP4.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(8-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methyl]-N-ethylethanamine
CID 163851060
N-[[5-(2-chlorophenyl)spiro[2.3]hexan-5-yl]methyl]ethanamine
CID 65008338
N-[[1-(difluoromethyl)-2,3-dihydroinden-1-yl]methyl]ethanamine
CID 103512866
N-[[1-(2-phenoxyethyl)cyclopropyl]methyl]ethanamine
CID 66023995
2-(ethylaminomethyl)-3,4-dihydro-1H-naphthalen-2-ol
CID 62775085
N-[[4-[(2-chlorophenyl)methyl]oxan-4-yl]methyl]ethanamine
CID 62904848
N-[[4-(2-phenoxyethyl)oxan-4-yl]methyl]ethanamine
CID 62904851
1-(ethylaminomethyl)-4-fluoro-2,3-dihydroinden-1-ol
CID 83070139
N-[[1-(ethylaminomethyl)cyclopentyl]methyl]-N-methylaniline
CID 55051657
N-[[1-(2-fluorophenyl)-3-propylcyclobutyl]methyl]ethanamine
CID 65013584
bicyclo[4.1.0]hepta-1,3,5-triene;N-ethylethanamine
CID 175235402
N-[(3,3-diethyl-1-phenylcyclobutyl)methyl]ethanamine
CID 65004114

Frequently Asked Questions

What is the IUPAC name of N-[(8-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methyl]ethanamine?
The IUPAC name of N-[(8-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methyl]ethanamine (CID 163832084) is N-[(8-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methyl]ethanamine.
What is the SMILES notation for N-[(8-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methyl]ethanamine?
The canonical SMILES for N-[(8-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methyl]ethanamine is CCNCC12CCC(Cl)(c3ccccc31)c1ccccc12.
What is the InChIKey of N-[(8-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methyl]ethanamine?
The InChIKey is OEMAILVIMCRZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN/c1-2-21-13-18-11-12-19(20,16-9-5-3-7-14(16)18)17-10-6-4-8-15(17)18/h3-10,21H,2,11-13H2,1H3.
What are the key properties of N-[(8-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methyl]ethanamine?
N-[(8-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methyl]ethanamine has a molecular weight of 297.83 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methyl]ethanamine is sourced from PubChem (CID 163832084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).