N-[[3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]methyl]propan-1-amine

C17H29N3O — CID 102901214

IUPACN-[[3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CC2CCC3(CCCC3)O2)nc1C
InChIInChI=1S/C17H29N3O/c1-3-10-18-11-15-12-20(19-14(15)2)13-16-6-9-17(21-16)7-4-5-8-17/h12,16,18H,3-11,13H2,1-2H3
InChIKeyFTSZBSGIVTYXQT-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.18
Rot. Bonds6

About N-[[3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]methyl]propan-1-amine

N-[[3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]methyl]propan-1-amine (PubChem CID 102901214) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is N-[[3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]methyl]propan-1-amine
PubChem CID102901214
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC NameN-[[3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CC2CCC3(CCCC3)O2)nc1C
InChIInChI=1S/C17H29N3O/c1-3-10-18-11-15-12-20(19-14(15)2)13-16-6-9-17(21-16)7-4-5-8-17/h12,16,18H,3-11,13H2,1-2H3
InChIKeyFTSZBSGIVTYXQT-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-methyl-1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrazol-4-yl]methyl]ethanamine
CID 102901212
3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid
CID 102898704
N-[1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]ethyl]propan-1-amine
CID 102900643
N-[[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperidin-4-yl]methyl]propan-1-amine
CID 102898526
N-ethyl-2-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)imidazol-4-yl]ethanamine
CID 102900144
N-[[1-[(5,5-dimethyloxolan-2-yl)methyl]pyrazol-3-yl]methyl]propan-1-amine
CID 116524241
2-methoxy-N-[[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrol-3-yl]methyl]ethanamine
CID 102899619
N-[[1-[(5,5-dimethyloxolan-2-yl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719072
N-[[1-(1-oxaspiro[4.5]decan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine
CID 102901261
N-[(2-methylphenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine
CID 102896894
2-methoxy-N-[[3-methyl-1-[2-(oxolan-2-yl)ethyl]pyrazol-4-yl]methyl]ethanamine
CID 65165467
N-[[1-(1-oxaspiro[4.5]decan-2-ylmethyl)cyclobutyl]methyl]propan-1-amine
CID 102900416

Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]methyl]propan-1-amine (CID 102901214) is N-[[3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(CC2CCC3(CCCC3)O2)nc1C.
What is the InChIKey of N-[[3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is FTSZBSGIVTYXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-3-10-18-11-15-12-20(19-14(15)2)13-16-6-9-17(21-16)7-4-5-8-17/h12,16,18H,3-11,13H2,1-2H3.
What are the key properties of N-[[3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]methyl]propan-1-amine?
N-[[3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 291.44 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 102901214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).