(2S,6S)-N-benzyl-4,8-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),11(15),12-trien-13-amine

C20H23N3 — CID 68523002

IUPAC(2S,6S)-N-benzyl-4,8-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),11(15),12-trien-13-amine
SMILESc1ccc(CNc2cc3c4c(c2)[C@H]2CNC[C@H]2CN4CC3)cc1
InChIInChI=1S/C20H23N3/c1-2-4-14(5-3-1)10-22-17-8-15-6-7-23-13-16-11-21-12-19(16)18(9-17)20(15)23/h1-5,8-9,16,19,21-22H,6-7,10-13H2/t16-,19-/m0/s1
InChIKeyJJPHJBFXIFMPSA-LPHOPBHVSA-N
MW305.42 g/mol
LogP2.98
Rot. Bonds3

About (2S,6S)-N-benzyl-4,8-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),11(15),12-trien-13-amine

(2S,6S)-N-benzyl-4,8-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),11(15),12-trien-13-amine (PubChem CID 68523002) has the molecular formula C20H23N3 and a molecular weight of 305.42 g/mol. Its IUPAC name is (2S,6S)-N-benzyl-4,8-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),11(15),12-trien-13-amine.

Molecular Properties

Compound Name(2S,6S)-N-benzyl-4,8-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),11(15),12-trien-13-amine
PubChem CID68523002
Molecular FormulaC20H23N3
Molecular Weight305.42 g/mol
Exact Mass305.19
IUPAC Name(2S,6S)-N-benzyl-4,8-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),11(15),12-trien-13-amine
SMILESc1ccc(CNc2cc3c4c(c2)[C@H]2CNC[C@H]2CN4CC3)cc1
InChIInChI=1S/C20H23N3/c1-2-4-14(5-3-1)10-22-17-8-15-6-7-23-13-16-11-21-12-19(16)18(9-17)20(15)23/h1-5,8-9,16,19,21-22H,6-7,10-13H2/t16-,19-/m0/s1
InChIKeyJJPHJBFXIFMPSA-LPHOPBHVSA-N
XLogP2.98
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-N-benzyl-4,8-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),11(15),12-trien-13-amine?
The IUPAC name of (2S,6S)-N-benzyl-4,8-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),11(15),12-trien-13-amine (CID 68523002) is (2S,6S)-N-benzyl-4,8-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),11(15),12-trien-13-amine.
What is the SMILES notation for (2S,6S)-N-benzyl-4,8-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),11(15),12-trien-13-amine?
The canonical SMILES for (2S,6S)-N-benzyl-4,8-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),11(15),12-trien-13-amine is c1ccc(CNc2cc3c4c(c2)[C@H]2CNC[C@H]2CN4CC3)cc1.
What is the InChIKey of (2S,6S)-N-benzyl-4,8-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),11(15),12-trien-13-amine?
The InChIKey is JJPHJBFXIFMPSA-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H23N3/c1-2-4-14(5-3-1)10-22-17-8-15-6-7-23-13-16-11-21-12-19(16)18(9-17)20(15)23/h1-5,8-9,16,19,21-22H,6-7,10-13H2/t16-,19-/m0/s1.
What are the key properties of (2S,6S)-N-benzyl-4,8-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),11(15),12-trien-13-amine?
(2S,6S)-N-benzyl-4,8-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),11(15),12-trien-13-amine has a molecular weight of 305.42 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-N-benzyl-4,8-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),11(15),12-trien-13-amine is sourced from PubChem (CID 68523002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).