N-[(4-methyl-1H-pyrazol-5-yl)methyl]-1-[4-(oxan-4-yloxymethyl)phenyl]methanamine

C18H25N3O2 — CID 126808607

IUPACN-[(4-methyl-1H-pyrazol-5-yl)methyl]-1-[4-(oxan-4-yloxymethyl)phenyl]methanamine
SMILESCc1cn[nH]c1CNCc1ccc(COC2CCOCC2)cc1
InChIInChI=1S/C18H25N3O2/c1-14-10-20-21-18(14)12-19-11-15-2-4-16(5-3-15)13-23-17-6-8-22-9-7-17/h2-5,10,17,19H,6-9,11-13H2,1H3,(H,20,21)
InChIKeyVVARHXWJAAQTHS-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.70
Rot. Bonds7

About N-[(4-methyl-1H-pyrazol-5-yl)methyl]-1-[4-(oxan-4-yloxymethyl)phenyl]methanamine

N-[(4-methyl-1H-pyrazol-5-yl)methyl]-1-[4-(oxan-4-yloxymethyl)phenyl]methanamine (PubChem CID 126808607) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is N-[(4-methyl-1H-pyrazol-5-yl)methyl]-1-[4-(oxan-4-yloxymethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(4-methyl-1H-pyrazol-5-yl)methyl]-1-[4-(oxan-4-yloxymethyl)phenyl]methanamine
PubChem CID126808607
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC NameN-[(4-methyl-1H-pyrazol-5-yl)methyl]-1-[4-(oxan-4-yloxymethyl)phenyl]methanamine
SMILESCc1cn[nH]c1CNCc1ccc(COC2CCOCC2)cc1
InChIInChI=1S/C18H25N3O2/c1-14-10-20-21-18(14)12-19-11-15-2-4-16(5-3-15)13-23-17-6-8-22-9-7-17/h2-5,10,17,19H,6-9,11-13H2,1H3,(H,20,21)
InChIKeyVVARHXWJAAQTHS-UHFFFAOYSA-N
XLogP2.70
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-1H-pyrazol-5-yl)methyl]-1-[4-(oxan-4-yloxymethyl)phenyl]methanamine?
The IUPAC name of N-[(4-methyl-1H-pyrazol-5-yl)methyl]-1-[4-(oxan-4-yloxymethyl)phenyl]methanamine (CID 126808607) is N-[(4-methyl-1H-pyrazol-5-yl)methyl]-1-[4-(oxan-4-yloxymethyl)phenyl]methanamine.
What is the SMILES notation for N-[(4-methyl-1H-pyrazol-5-yl)methyl]-1-[4-(oxan-4-yloxymethyl)phenyl]methanamine?
The canonical SMILES for N-[(4-methyl-1H-pyrazol-5-yl)methyl]-1-[4-(oxan-4-yloxymethyl)phenyl]methanamine is Cc1cn[nH]c1CNCc1ccc(COC2CCOCC2)cc1.
What is the InChIKey of N-[(4-methyl-1H-pyrazol-5-yl)methyl]-1-[4-(oxan-4-yloxymethyl)phenyl]methanamine?
The InChIKey is VVARHXWJAAQTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-14-10-20-21-18(14)12-19-11-15-2-4-16(5-3-15)13-23-17-6-8-22-9-7-17/h2-5,10,17,19H,6-9,11-13H2,1H3,(H,20,21).
What are the key properties of N-[(4-methyl-1H-pyrazol-5-yl)methyl]-1-[4-(oxan-4-yloxymethyl)phenyl]methanamine?
N-[(4-methyl-1H-pyrazol-5-yl)methyl]-1-[4-(oxan-4-yloxymethyl)phenyl]methanamine has a molecular weight of 315.42 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1H-pyrazol-5-yl)methyl]-1-[4-(oxan-4-yloxymethyl)phenyl]methanamine is sourced from PubChem (CID 126808607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).