3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)butan-1-amine

C17H23N3 — CID 117426993

IUPAC3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)butan-1-amine
SMILESCC(CCN)c1ccc2[nH]c3c(c2c1)C1CCN3CC1
InChIInChI=1S/C17H23N3/c1-11(4-7-18)13-2-3-15-14(10-13)16-12-5-8-20(9-6-12)17(16)19-15/h2-3,10-12,19H,4-9,18H2,1H3
InChIKeyOQGMNBFJTPIQTQ-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.32
Rot. Bonds3

About 3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)butan-1-amine

3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)butan-1-amine (PubChem CID 117426993) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)butan-1-amine.

Molecular Properties

Compound Name3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)butan-1-amine
PubChem CID117426993
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)butan-1-amine
SMILESCC(CCN)c1ccc2[nH]c3c(c2c1)C1CCN3CC1
InChIInChI=1S/C17H23N3/c1-11(4-7-18)13-2-3-15-14(10-13)16-12-5-8-20(9-6-12)17(16)19-15/h2-3,10-12,19H,4-9,18H2,1H3
InChIKeyOQGMNBFJTPIQTQ-UHFFFAOYSA-N
XLogP3.32
TPSA45.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)butan-1-amine?
The IUPAC name of 3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)butan-1-amine (CID 117426993) is 3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)butan-1-amine.
What is the SMILES notation for 3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)butan-1-amine?
The canonical SMILES for 3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)butan-1-amine is CC(CCN)c1ccc2[nH]c3c(c2c1)C1CCN3CC1.
What is the InChIKey of 3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)butan-1-amine?
The InChIKey is OQGMNBFJTPIQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c1-11(4-7-18)13-2-3-15-14(10-13)16-12-5-8-20(9-6-12)17(16)19-15/h2-3,10-12,19H,4-9,18H2,1H3.
What are the key properties of 3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)butan-1-amine?
3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)butan-1-amine has a molecular weight of 269.39 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)butan-1-amine is sourced from PubChem (CID 117426993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).