(1R)-1-(1-benzofuran-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-phenylmethanamine

C21H21N3O — CID 124613497

IUPAC(1R)-1-(1-benzofuran-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-phenylmethanamine
SMILESCc1nn(C)cc1CN[C@H](c1ccccc1)c1cc2ccccc2o1
InChIInChI=1S/C21H21N3O/c1-15-18(14-24(2)23-15)13-22-21(16-8-4-3-5-9-16)20-12-17-10-6-7-11-19(17)25-20/h3-12,14,21-22H,13H2,1-2H3/t21-/m1/s1
InChIKeyIGKYJZZHUKXUNC-OAQYLSRUSA-N
MW331.42 g/mol
LogP4.35
Rot. Bonds5

About (1R)-1-(1-benzofuran-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-phenylmethanamine

(1R)-1-(1-benzofuran-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-phenylmethanamine (PubChem CID 124613497) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is (1R)-1-(1-benzofuran-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-phenylmethanamine.

Molecular Properties

Compound Name(1R)-1-(1-benzofuran-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-phenylmethanamine
PubChem CID124613497
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name(1R)-1-(1-benzofuran-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-phenylmethanamine
SMILESCc1nn(C)cc1CN[C@H](c1ccccc1)c1cc2ccccc2o1
InChIInChI=1S/C21H21N3O/c1-15-18(14-24(2)23-15)13-22-21(16-8-4-3-5-9-16)20-12-17-10-6-7-11-19(17)25-20/h3-12,14,21-22H,13H2,1-2H3/t21-/m1/s1
InChIKeyIGKYJZZHUKXUNC-OAQYLSRUSA-N
XLogP4.35
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1,3-dimethylpyrazol-4-yl)methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine
CID 115767647
(1S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-fluorophenyl)ethanamine
CID 83089484
1-(1-benzothiophen-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 115767863
1-(1-benzofuran-2-yl)-1-(2,5-dimethylpyrazol-3-yl)-N-methylmethanamine
CID 105184868
N-[1-benzofuran-2-yl-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 114729081
(1S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 83088818
(1R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 83088565
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-fluorophenyl)propan-1-amine
CID 114871791
N-[(5-methyl-1-benzofuran-2-yl)-phenylmethyl]propan-1-amine
CID 114727860
1-(1-benzofuran-2-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylpropan-1-amine
CID 86781091
2-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-phenylacetamide
CID 112669565
N-[1-benzofuran-2-yl(phenyl)methyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 43035823

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1-benzofuran-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-phenylmethanamine?
The IUPAC name of (1R)-1-(1-benzofuran-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-phenylmethanamine (CID 124613497) is (1R)-1-(1-benzofuran-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-phenylmethanamine.
What is the SMILES notation for (1R)-1-(1-benzofuran-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-phenylmethanamine?
The canonical SMILES for (1R)-1-(1-benzofuran-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-phenylmethanamine is Cc1nn(C)cc1CN[C@H](c1ccccc1)c1cc2ccccc2o1.
What is the InChIKey of (1R)-1-(1-benzofuran-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-phenylmethanamine?
The InChIKey is IGKYJZZHUKXUNC-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H21N3O/c1-15-18(14-24(2)23-15)13-22-21(16-8-4-3-5-9-16)20-12-17-10-6-7-11-19(17)25-20/h3-12,14,21-22H,13H2,1-2H3/t21-/m1/s1.
What are the key properties of (1R)-1-(1-benzofuran-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-phenylmethanamine?
(1R)-1-(1-benzofuran-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-phenylmethanamine has a molecular weight of 331.42 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1-benzofuran-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-phenylmethanamine is sourced from PubChem (CID 124613497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).