9-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine

C16H29N5 — CID 106302597

IUPAC9-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCCCNC1CC2CCCC(C1)N2Cc1nncn1CC
InChIInChI=1S/C16H29N5/c1-3-8-17-13-9-14-6-5-7-15(10-13)21(14)11-16-19-18-12-20(16)4-2/h12-15,17H,3-11H2,1-2H3
InChIKeyLRIFSRUTQQZQAK-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.18
Rot. Bonds6

About 9-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine

9-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 106302597) has the molecular formula C16H29N5 and a molecular weight of 291.44 g/mol. Its IUPAC name is 9-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound Name9-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID106302597
Molecular FormulaC16H29N5
Molecular Weight291.44 g/mol
Exact Mass291.24
IUPAC Name9-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCCCNC1CC2CCCC(C1)N2Cc1nncn1CC
InChIInChI=1S/C16H29N5/c1-3-8-17-13-9-14-6-5-7-15(10-13)21(14)11-16-19-18-12-20(16)4-2/h12-15,17H,3-11H2,1-2H3
InChIKeyLRIFSRUTQQZQAK-UHFFFAOYSA-N
XLogP2.18
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of 9-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine (CID 106302597) is 9-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for 9-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for 9-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine is CCCNC1CC2CCCC(C1)N2Cc1nncn1CC.
What is the InChIKey of 9-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is LRIFSRUTQQZQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5/c1-3-8-17-13-9-14-6-5-7-15(10-13)21(14)11-16-19-18-12-20(16)4-2/h12-15,17H,3-11H2,1-2H3.
What are the key properties of 9-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine?
9-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 291.44 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 106302597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).