N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxyspiro[3.4]octan-1-amine

C16H27N3O — CID 103851896

IUPACN-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxyspiro[3.4]octan-1-amine
SMILESCCOC1CC(NCc2cnn(C)c2C)C12CCCC2
InChIInChI=1S/C16H27N3O/c1-4-20-15-9-14(16(15)7-5-6-8-16)17-10-13-11-18-19(3)12(13)2/h11,14-15,17H,4-10H2,1-3H3
InChIKeyVVVHFCKWRPXBFL-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.56
Rot. Bonds5

About N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxyspiro[3.4]octan-1-amine

N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxyspiro[3.4]octan-1-amine (PubChem CID 103851896) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxyspiro[3.4]octan-1-amine.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxyspiro[3.4]octan-1-amine
PubChem CID103851896
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxyspiro[3.4]octan-1-amine
SMILESCCOC1CC(NCc2cnn(C)c2C)C12CCCC2
InChIInChI=1S/C16H27N3O/c1-4-20-15-9-14(16(15)7-5-6-8-16)17-10-13-11-18-19(3)12(13)2/h11,14-15,17H,4-10H2,1-3H3
InChIKeyVVVHFCKWRPXBFL-UHFFFAOYSA-N
XLogP2.56
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,3R)-3-ethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[3.4]octan-1-amine
CID 97044555
(1S,3S)-3-ethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[3.4]octan-1-amine
CID 97044556
(1R,3S)-3-ethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[3.4]octan-1-amine
CID 97044558
3-ethoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.5]nonan-1-amine
CID 80685329
3-ethoxy-N-[(4-methylphenyl)methyl]spiro[3.3]heptan-1-amine
CID 65295035
3-ethoxy-N-(1,3-thiazol-2-ylmethyl)spiro[3.5]nonan-1-amine
CID 65167786
3-ethoxy-N-[(2-fluorophenyl)methyl]spiro[3.3]heptan-1-amine
CID 65295573
3-ethoxy-N-[(3-ethyl-2-pyridinyl)methyl]spiro[3.4]octan-1-amine
CID 82732874
3-ethoxy-N-[2-(2-methylpyrazol-3-yl)ethyl]spiro[3.3]heptan-1-amine
CID 104695163
(1S,3R)-3-ethoxy-N-methylspiro[3.4]octan-1-amine
CID 95241163
3-[(1,5-dimethylpyrazol-4-yl)methylamino]-2,2-dimethylcyclobutan-1-ol
CID 115977863
3-ethoxy-N-[(5-ethylthiophen-2-yl)methyl]spiro[3.4]octan-1-amine
CID 103702260

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxyspiro[3.4]octan-1-amine?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxyspiro[3.4]octan-1-amine (CID 103851896) is N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxyspiro[3.4]octan-1-amine.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxyspiro[3.4]octan-1-amine?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxyspiro[3.4]octan-1-amine is CCOC1CC(NCc2cnn(C)c2C)C12CCCC2.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxyspiro[3.4]octan-1-amine?
The InChIKey is VVVHFCKWRPXBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-4-20-15-9-14(16(15)7-5-6-8-16)17-10-13-11-18-19(3)12(13)2/h11,14-15,17H,4-10H2,1-3H3.
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxyspiro[3.4]octan-1-amine?
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxyspiro[3.4]octan-1-amine has a molecular weight of 277.41 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-ethoxyspiro[3.4]octan-1-amine is sourced from PubChem (CID 103851896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).