N-[1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]ethyl]propan-1-amine

C17H29N3O — CID 102900643

IUPACN-[1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cnn(CC2CCC3(CCCC3)O2)c1
InChIInChI=1S/C17H29N3O/c1-3-10-18-14(2)15-11-19-20(12-15)13-16-6-9-17(21-16)7-4-5-8-17/h11-12,14,16,18H,3-10,13H2,1-2H3
InChIKeyVYXHFESWKROOEK-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.44
Rot. Bonds6

About N-[1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]ethyl]propan-1-amine

N-[1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]ethyl]propan-1-amine (PubChem CID 102900643) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is N-[1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]ethyl]propan-1-amine
PubChem CID102900643
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC NameN-[1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cnn(CC2CCC3(CCCC3)O2)c1
InChIInChI=1S/C17H29N3O/c1-3-10-18-14(2)15-11-19-20(12-15)13-16-6-9-17(21-16)7-4-5-8-17/h11-12,14,16,18H,3-10,13H2,1-2H3
InChIKeyVYXHFESWKROOEK-UHFFFAOYSA-N
XLogP3.44
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]ethyl]propan-1-amine (CID 102900643) is N-[1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]ethyl]propan-1-amine is CCCNC(C)c1cnn(CC2CCC3(CCCC3)O2)c1.
What is the InChIKey of N-[1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]ethyl]propan-1-amine?
The InChIKey is VYXHFESWKROOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-3-10-18-14(2)15-11-19-20(12-15)13-16-6-9-17(21-16)7-4-5-8-17/h11-12,14,16,18H,3-10,13H2,1-2H3.
What are the key properties of N-[1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]ethyl]propan-1-amine?
N-[1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]ethyl]propan-1-amine has a molecular weight of 291.44 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]ethyl]propan-1-amine is sourced from PubChem (CID 102900643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).