6-chloro-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine

C18H19ClN2 — CID 5127299

IUPAC6-chloro-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
SMILESCCC1=CC2Cc3nc4ccc(Cl)cc4c(N)c3C(C1)C2
InChIInChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-4-3-13(19)9-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)
InChIKeyRROMZQOFYWOWAP-UHFFFAOYSA-N
MW298.82 g/mol
LogP4.86
Rot. Bonds1

About 6-chloro-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine

6-chloro-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine (PubChem CID 5127299) has the molecular formula C18H19ClN2 and a molecular weight of 298.82 g/mol. Its IUPAC name is 6-chloro-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine.

Molecular Properties

Compound Name6-chloro-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
PubChem CID5127299
Molecular FormulaC18H19ClN2
Molecular Weight298.82 g/mol
Exact Mass298.12
IUPAC Name6-chloro-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine
SMILESCCC1=CC2Cc3nc4ccc(Cl)cc4c(N)c3C(C1)C2
InChIInChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-4-3-13(19)9-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)
InChIKeyRROMZQOFYWOWAP-UHFFFAOYSA-N
XLogP4.86
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine?
The IUPAC name of 6-chloro-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine (CID 5127299) is 6-chloro-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine.
What is the SMILES notation for 6-chloro-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine?
The canonical SMILES for 6-chloro-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine is CCC1=CC2Cc3nc4ccc(Cl)cc4c(N)c3C(C1)C2.
What is the InChIKey of 6-chloro-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine?
The InChIKey is RROMZQOFYWOWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-4-3-13(19)9-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21).
What are the key properties of 6-chloro-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine?
6-chloro-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine has a molecular weight of 298.82 g/mol, XLogP of 4.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine is sourced from PubChem (CID 5127299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).