1-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)cyclobutan-1-amine

C17H21N3 — CID 117422207

IUPAC1-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)cyclobutan-1-amine
SMILESNC1(c2cccc3c4c([nH]c23)N2CCC4CC2)CCC1
InChIInChI=1S/C17H21N3/c18-17(7-2-8-17)13-4-1-3-12-14-11-5-9-20(10-6-11)16(14)19-15(12)13/h1,3-4,11,19H,2,5-10,18H2
InChIKeyHQNFBXSHFXIVNR-UHFFFAOYSA-N
MW267.38 g/mol
LogP3.20
Rot. Bonds1

About 1-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)cyclobutan-1-amine

1-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)cyclobutan-1-amine (PubChem CID 117422207) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 1-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)cyclobutan-1-amine.

Molecular Properties

Compound Name1-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)cyclobutan-1-amine
PubChem CID117422207
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name1-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)cyclobutan-1-amine
SMILESNC1(c2cccc3c4c([nH]c23)N2CCC4CC2)CCC1
InChIInChI=1S/C17H21N3/c18-17(7-2-8-17)13-4-1-3-12-14-11-5-9-20(10-6-11)16(14)19-15(12)13/h1,3-4,11,19H,2,5-10,18H2
InChIKeyHQNFBXSHFXIVNR-UHFFFAOYSA-N
XLogP3.20
TPSA45.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)cyclobutan-1-amine?
The IUPAC name of 1-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)cyclobutan-1-amine (CID 117422207) is 1-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)cyclobutan-1-amine.
What is the SMILES notation for 1-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)cyclobutan-1-amine?
The canonical SMILES for 1-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)cyclobutan-1-amine is NC1(c2cccc3c4c([nH]c23)N2CCC4CC2)CCC1.
What is the InChIKey of 1-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)cyclobutan-1-amine?
The InChIKey is HQNFBXSHFXIVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c18-17(7-2-8-17)13-4-1-3-12-14-11-5-9-20(10-6-11)16(14)19-15(12)13/h1,3-4,11,19H,2,5-10,18H2.
What are the key properties of 1-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)cyclobutan-1-amine?
1-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)cyclobutan-1-amine has a molecular weight of 267.38 g/mol, XLogP of 3.20, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)cyclobutan-1-amine is sourced from PubChem (CID 117422207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).