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

C21H24ClN — CID 163851060

IUPACN-[(8-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methyl]-N-ethylethanamine
SMILESCCN(CC)CC12CCC(Cl)(c3ccccc31)c1ccccc12
InChIInChI=1S/C21H24ClN/c1-3-23(4-2)15-20-13-14-21(22,18-11-7-5-9-16(18)20)19-12-8-6-10-17(19)20/h5-12H,3-4,13-15H2,1-2H3
InChIKeyOUJQRARDKWWXQN-UHFFFAOYSA-N
MW325.88 g/mol
LogP4.90
Rot. Bonds4

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

N-[(8-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methyl]-N-ethylethanamine (PubChem CID 163851060) has the molecular formula C21H24ClN and a molecular weight of 325.88 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]-N-ethylethanamine.

Molecular Properties

Compound NameN-[(8-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methyl]-N-ethylethanamine
PubChem CID163851060
Molecular FormulaC21H24ClN
Molecular Weight325.88 g/mol
Exact Mass325.16
IUPAC NameN-[(8-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methyl]-N-ethylethanamine
SMILESCCN(CC)CC12CCC(Cl)(c3ccccc31)c1ccccc12
InChIInChI=1S/C21H24ClN/c1-3-23(4-2)15-20-13-14-21(22,18-11-7-5-9-16(18)20)19-12-8-6-10-17(19)20/h5-12H,3-4,13-15H2,1-2H3
InChIKeyOUJQRARDKWWXQN-UHFFFAOYSA-N
XLogP4.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.88
LogP ≤ 54.90
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-[(8-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methyl]-N-ethylethanamine?
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]-N-ethylethanamine (CID 163851060) is N-[(8-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methyl]-N-ethylethanamine.
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]-N-ethylethanamine?
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]-N-ethylethanamine is CCN(CC)CC12CCC(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]-N-ethylethanamine?
The InChIKey is OUJQRARDKWWXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN/c1-3-23(4-2)15-20-13-14-21(22,18-11-7-5-9-16(18)20)19-12-8-6-10-17(19)20/h5-12H,3-4,13-15H2,1-2H3.
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]-N-ethylethanamine?
N-[(8-chloro-1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methyl]-N-ethylethanamine has a molecular weight of 325.88 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 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]-N-ethylethanamine is sourced from PubChem (CID 163851060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).