N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methanamine

C16H27N3O2 — CID 126796561

IUPACN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methanamine
SMILESCc1n[nH]c(C)c1CNCC1COC2(CCC(C)CC2)O1
InChIInChI=1S/C16H27N3O2/c1-11-4-6-16(7-5-11)20-10-14(21-16)8-17-9-15-12(2)18-19-13(15)3/h11,14,17H,4-10H2,1-3H3,(H,18,19)
InChIKeyJXMBUWMVRBNMDA-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.44
Rot. Bonds4

About N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methanamine

N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methanamine (PubChem CID 126796561) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methanamine
PubChem CID126796561
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methanamine
SMILESCc1n[nH]c(C)c1CNCC1COC2(CCC(C)CC2)O1
InChIInChI=1S/C16H27N3O2/c1-11-4-6-16(7-5-11)20-10-14(21-16)8-17-9-15-12(2)18-19-13(15)3/h11,14,17H,4-10H2,1-3H3,(H,18,19)
InChIKeyJXMBUWMVRBNMDA-UHFFFAOYSA-N
XLogP2.44
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methanamine?
The IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methanamine (CID 126796561) is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methanamine.
What is the SMILES notation for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methanamine?
The canonical SMILES for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methanamine is Cc1n[nH]c(C)c1CNCC1COC2(CCC(C)CC2)O1.
What is the InChIKey of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methanamine?
The InChIKey is JXMBUWMVRBNMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-11-4-6-16(7-5-11)20-10-14(21-16)8-17-9-15-12(2)18-19-13(15)3/h11,14,17H,4-10H2,1-3H3,(H,18,19).
What are the key properties of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methanamine?
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methanamine has a molecular weight of 293.41 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methanamine is sourced from PubChem (CID 126796561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).