(1R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(4-fluorophenyl)-1-(1-methylpyrazol-4-yl)methanamine

C20H20FN3O — CID 124619528

IUPAC(1R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(4-fluorophenyl)-1-(1-methylpyrazol-4-yl)methanamine
SMILESCn1cc([C@H](NCc2ccc3c(c2)CCO3)c2ccc(F)cc2)cn1
InChIInChI=1S/C20H20FN3O/c1-24-13-17(12-23-24)20(15-3-5-18(21)6-4-15)22-11-14-2-7-19-16(10-14)8-9-25-19/h2-7,10,12-13,20,22H,8-9,11H2,1H3/t20-/m1/s1
InChIKeyNRZQNGGRNRKQAB-HXUWFJFHSA-N
MW337.40 g/mol
LogP3.37
Rot. Bonds5

About (1R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(4-fluorophenyl)-1-(1-methylpyrazol-4-yl)methanamine

(1R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(4-fluorophenyl)-1-(1-methylpyrazol-4-yl)methanamine (PubChem CID 124619528) has the molecular formula C20H20FN3O and a molecular weight of 337.40 g/mol. Its IUPAC name is (1R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(4-fluorophenyl)-1-(1-methylpyrazol-4-yl)methanamine.

Molecular Properties

Compound Name(1R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(4-fluorophenyl)-1-(1-methylpyrazol-4-yl)methanamine
PubChem CID124619528
Molecular FormulaC20H20FN3O
Molecular Weight337.40 g/mol
Exact Mass337.16
IUPAC Name(1R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(4-fluorophenyl)-1-(1-methylpyrazol-4-yl)methanamine
SMILESCn1cc([C@H](NCc2ccc3c(c2)CCO3)c2ccc(F)cc2)cn1
InChIInChI=1S/C20H20FN3O/c1-24-13-17(12-23-24)20(15-3-5-18(21)6-4-15)22-11-14-2-7-19-16(10-14)8-9-25-19/h2-7,10,12-13,20,22H,8-9,11H2,1H3/t20-/m1/s1
InChIKeyNRZQNGGRNRKQAB-HXUWFJFHSA-N
XLogP3.37
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dihydro-1-benzofuran-5-yl)-1-(4-fluorophenyl)-N-methylpropan-1-amine
CID 65447213
1-(2,4-difluorophenyl)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)ethanamine
CID 43804303
(1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 81365243
1-(4-bromophenyl)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)propan-1-amine
CID 43804336
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 46988045
(2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propan-1-ol
CID 93297893
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-ethylpyrazol-4-amine
CID 43804263
(1R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3,4-dimethoxyphenyl)ethanamine
CID 94531089
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,5-difluoroaniline
CID 43804025
N-tert-butyl-2-[[(R)-(4-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]amino]acetamide
CID 124618010
1-(2-chlorophenyl)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)ethanamine
CID 43804139
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-(dimethylamino)-2-(4-fluorophenyl)acetamide
CID 118793968

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(4-fluorophenyl)-1-(1-methylpyrazol-4-yl)methanamine?
The IUPAC name of (1R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(4-fluorophenyl)-1-(1-methylpyrazol-4-yl)methanamine (CID 124619528) is (1R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(4-fluorophenyl)-1-(1-methylpyrazol-4-yl)methanamine.
What is the SMILES notation for (1R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(4-fluorophenyl)-1-(1-methylpyrazol-4-yl)methanamine?
The canonical SMILES for (1R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(4-fluorophenyl)-1-(1-methylpyrazol-4-yl)methanamine is Cn1cc([C@H](NCc2ccc3c(c2)CCO3)c2ccc(F)cc2)cn1.
What is the InChIKey of (1R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(4-fluorophenyl)-1-(1-methylpyrazol-4-yl)methanamine?
The InChIKey is NRZQNGGRNRKQAB-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H20FN3O/c1-24-13-17(12-23-24)20(15-3-5-18(21)6-4-15)22-11-14-2-7-19-16(10-14)8-9-25-19/h2-7,10,12-13,20,22H,8-9,11H2,1H3/t20-/m1/s1.
What are the key properties of (1R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(4-fluorophenyl)-1-(1-methylpyrazol-4-yl)methanamine?
(1R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(4-fluorophenyl)-1-(1-methylpyrazol-4-yl)methanamine has a molecular weight of 337.40 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(4-fluorophenyl)-1-(1-methylpyrazol-4-yl)methanamine is sourced from PubChem (CID 124619528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).