N-(oxan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)aniline

C16H21N3O — CID 63740904

IUPACN-(oxan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)aniline
SMILESc1ccc(NCC2CCCOC2)c(Cn2cccn2)c1
InChIInChI=1S/C16H21N3O/c1-2-7-16(17-11-14-5-3-10-20-13-14)15(6-1)12-19-9-4-8-18-19/h1-2,4,6-9,14,17H,3,5,10-13H2
InChIKeyMDCPDTMSIBYGLK-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.77
Rot. Bonds5

About N-(oxan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)aniline

N-(oxan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)aniline (PubChem CID 63740904) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-(oxan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-(oxan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)aniline
PubChem CID63740904
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-(oxan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)aniline
SMILESc1ccc(NCC2CCCOC2)c(Cn2cccn2)c1
InChIInChI=1S/C16H21N3O/c1-2-7-16(17-11-14-5-3-10-20-13-14)15(6-1)12-19-9-4-8-18-19/h1-2,4,6-9,14,17H,3,5,10-13H2
InChIKeyMDCPDTMSIBYGLK-UHFFFAOYSA-N
XLogP2.77
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(piperidin-4-ylmethyl)-2-(pyrazol-1-ylmethyl)aniline
CID 79708171
N-(oxan-3-ylmethyl)-2-propylaniline
CID 63737543
N-[(1-methylpiperidin-2-yl)methyl]-2-(pyrazol-1-ylmethyl)aniline
CID 62655278
N-cyclopentyl-2-(pyrazol-1-ylmethyl)aniline
CID 43693822
N-[(3-methyloxetan-3-yl)methyl]-2-(pyrazol-1-ylmethyl)aniline
CID 107235050
3-cyclohexyl-N-[2-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 46427586
N-(oxolan-3-ylmethyl)-3-(pyrazol-1-ylmethyl)aniline
CID 43738881
1-[2-(oxan-3-ylmethylamino)phenyl]ethanol
CID 63739863
N-(oxan-3-ylmethyl)-2-propylsulfonylaniline
CID 61020152
N-[(2-fluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)aniline
CID 43693889
2,2-dimethyl-N-[2-(pyrazol-1-ylmethyl)phenyl]-1,3-dioxan-5-amine
CID 106658329
N-(oxan-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)aniline
CID 63740369

Frequently Asked Questions

What is the IUPAC name of N-(oxan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)aniline?
The IUPAC name of N-(oxan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)aniline (CID 63740904) is N-(oxan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)aniline.
What is the SMILES notation for N-(oxan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)aniline?
The canonical SMILES for N-(oxan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)aniline is c1ccc(NCC2CCCOC2)c(Cn2cccn2)c1.
What is the InChIKey of N-(oxan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)aniline?
The InChIKey is MDCPDTMSIBYGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-2-7-16(17-11-14-5-3-10-20-13-14)15(6-1)12-19-9-4-8-18-19/h1-2,4,6-9,14,17H,3,5,10-13H2.
What are the key properties of N-(oxan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)aniline?
N-(oxan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)aniline has a molecular weight of 271.36 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)aniline is sourced from PubChem (CID 63740904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).