N-benzyl-1-(oxan-4-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine

C20H29N3O — CID 122158250

IUPACN-benzyl-1-(oxan-4-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
SMILESCc1nn(C)c(C)c1CN(Cc1ccccc1)CC1CCOCC1
InChIInChI=1S/C20H29N3O/c1-16-20(17(2)22(3)21-16)15-23(13-18-7-5-4-6-8-18)14-19-9-11-24-12-10-19/h4-8,19H,9-15H2,1-3H3
InChIKeyAUOJHNRSLGGCGX-UHFFFAOYSA-N
MW327.47 g/mol
LogP3.47
Rot. Bonds6

About N-benzyl-1-(oxan-4-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine

N-benzyl-1-(oxan-4-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine (PubChem CID 122158250) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is N-benzyl-1-(oxan-4-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound NameN-benzyl-1-(oxan-4-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
PubChem CID122158250
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC NameN-benzyl-1-(oxan-4-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
SMILESCc1nn(C)c(C)c1CN(Cc1ccccc1)CC1CCOCC1
InChIInChI=1S/C20H29N3O/c1-16-20(17(2)22(3)21-16)15-23(13-18-7-5-4-6-8-18)14-19-9-11-24-12-10-19/h4-8,19H,9-15H2,1-3H3
InChIKeyAUOJHNRSLGGCGX-UHFFFAOYSA-N
XLogP3.47
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(oxan-4-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of N-benzyl-1-(oxan-4-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine (CID 122158250) is N-benzyl-1-(oxan-4-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for N-benzyl-1-(oxan-4-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for N-benzyl-1-(oxan-4-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine is Cc1nn(C)c(C)c1CN(Cc1ccccc1)CC1CCOCC1.
What is the InChIKey of N-benzyl-1-(oxan-4-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine?
The InChIKey is AUOJHNRSLGGCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O/c1-16-20(17(2)22(3)21-16)15-23(13-18-7-5-4-6-8-18)14-19-9-11-24-12-10-19/h4-8,19H,9-15H2,1-3H3.
What are the key properties of N-benzyl-1-(oxan-4-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine?
N-benzyl-1-(oxan-4-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine has a molecular weight of 327.47 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(oxan-4-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 122158250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).