1-(3-phenoxyphenyl)-N-(1H-pyrazol-4-ylmethyl)methanamine

C17H17N3O — CID 61000596

IUPAC1-(3-phenoxyphenyl)-N-(1H-pyrazol-4-ylmethyl)methanamine
SMILESc1ccc(Oc2cccc(CNCc3cn[nH]c3)c2)cc1
InChIInChI=1S/C17H17N3O/c1-2-6-16(7-3-1)21-17-8-4-5-14(9-17)10-18-11-15-12-19-20-13-15/h1-9,12-13,18H,10-11H2,(H,19,20)
InChIKeyWSDFYKJQEDIRHB-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.49
Rot. Bonds6

About 1-(3-phenoxyphenyl)-N-(1H-pyrazol-4-ylmethyl)methanamine

1-(3-phenoxyphenyl)-N-(1H-pyrazol-4-ylmethyl)methanamine (PubChem CID 61000596) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-(3-phenoxyphenyl)-N-(1H-pyrazol-4-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(3-phenoxyphenyl)-N-(1H-pyrazol-4-ylmethyl)methanamine
PubChem CID61000596
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name1-(3-phenoxyphenyl)-N-(1H-pyrazol-4-ylmethyl)methanamine
SMILESc1ccc(Oc2cccc(CNCc3cn[nH]c3)c2)cc1
InChIInChI=1S/C17H17N3O/c1-2-6-16(7-3-1)21-17-8-4-5-14(9-17)10-18-11-15-12-19-20-13-15/h1-9,12-13,18H,10-11H2,(H,19,20)
InChIKeyWSDFYKJQEDIRHB-UHFFFAOYSA-N
XLogP3.49
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-phenoxyphenyl)-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 60960731
2-phenoxy-N-[(3-phenoxyphenyl)methyl]ethanamine
CID 70077436
3-[(3-phenoxyphenyl)methylamino]propanenitrile
CID 28728151
(3-phenoxyphenyl)methylphosphane
CID 70930904
N-[(3-phenoxyphenyl)methyl]-2-pyridin-2-ylethanamine
CID 21071539
1-phenoxy-3-[2-(3-phenoxyphenyl)ethyl]benzene
CID 3046200
4-[(3-phenoxyphenyl)methylamino]butanoic acid
CID 60782758
N-[[3-(2-phenoxyethoxy)phenyl]methyl]-1-phenylmethanamine
CID 54797296
N-(1H-pyrazol-4-ylmethyl)-1-quinolin-7-ylmethanamine
CID 166323588
1-(2,3-dichlorophenyl)-N-(1H-pyrazol-4-ylmethyl)methanamine
CID 61000262
3-methyl-N-[(3-phenoxyphenyl)methyl]pentan-2-amine
CID 63456005
N-(1H-pyrazol-4-ylmethyl)-1-(3,4,5-trifluorophenyl)methanamine
CID 63050204

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenoxyphenyl)-N-(1H-pyrazol-4-ylmethyl)methanamine?
The IUPAC name of 1-(3-phenoxyphenyl)-N-(1H-pyrazol-4-ylmethyl)methanamine (CID 61000596) is 1-(3-phenoxyphenyl)-N-(1H-pyrazol-4-ylmethyl)methanamine.
What is the SMILES notation for 1-(3-phenoxyphenyl)-N-(1H-pyrazol-4-ylmethyl)methanamine?
The canonical SMILES for 1-(3-phenoxyphenyl)-N-(1H-pyrazol-4-ylmethyl)methanamine is c1ccc(Oc2cccc(CNCc3cn[nH]c3)c2)cc1.
What is the InChIKey of 1-(3-phenoxyphenyl)-N-(1H-pyrazol-4-ylmethyl)methanamine?
The InChIKey is WSDFYKJQEDIRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-2-6-16(7-3-1)21-17-8-4-5-14(9-17)10-18-11-15-12-19-20-13-15/h1-9,12-13,18H,10-11H2,(H,19,20).
What are the key properties of 1-(3-phenoxyphenyl)-N-(1H-pyrazol-4-ylmethyl)methanamine?
1-(3-phenoxyphenyl)-N-(1H-pyrazol-4-ylmethyl)methanamine has a molecular weight of 279.34 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenoxyphenyl)-N-(1H-pyrazol-4-ylmethyl)methanamine is sourced from PubChem (CID 61000596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).