N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine

C17H21N3O — CID 97231371

IUPACN-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine
SMILESC[C@@H](NCCCc1cnn(C)c1)c1cc2ccccc2o1
InChIInChI=1S/C17H21N3O/c1-13(17-10-15-7-3-4-8-16(15)21-17)18-9-5-6-14-11-19-20(2)12-14/h3-4,7-8,10-13,18H,5-6,9H2,1-2H3/t13-/m1/s1
InChIKeyUKKUVVKDJLPSAL-CYBMUJFWSA-N
MW283.38 g/mol
LogP3.45
Rot. Bonds6

About N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine

N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine (PubChem CID 97231371) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine
PubChem CID97231371
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC NameN-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine
SMILESC[C@@H](NCCCc1cnn(C)c1)c1cc2ccccc2o1
InChIInChI=1S/C17H21N3O/c1-13(17-10-15-7-3-4-8-16(15)21-17)18-9-5-6-14-11-19-20(2)12-14/h3-4,7-8,10-13,18H,5-6,9H2,1-2H3/t13-/m1/s1
InChIKeyUKKUVVKDJLPSAL-CYBMUJFWSA-N
XLogP3.45
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[1-(1-benzofuran-2-yl)ethylamino]propan-1-ol
CID 43182921
1-(1-benzofuran-2-yl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 43722034
5-(1-benzofuran-2-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2,4-triazin-3-amine
CID 56706668
2-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]pentan-3-amine
CID 115716328
1-(1-benzofuran-2-yl)-N-(2-ethoxyethyl)ethanamine
CID 43403744
N-[1-(1-methylcyclopropyl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 115716332
1-(1-benzofuran-2-yl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine
CID 66416307
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 97231363
N-[1-(1-benzofuran-2-yl)ethyl]-3-methoxy-3-methylbutan-1-amine
CID 102978076
1-(1-benzofuran-2-yl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]ethanamine
CID 106396498
(1S)-1-(1-benzofuran-2-yl)-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]ethanamine
CID 95575472
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[(3R)-oxolan-3-yl]oxypropan-1-amine
CID 97323660

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine?
The IUPAC name of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine (CID 97231371) is N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine.
What is the SMILES notation for N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine?
The canonical SMILES for N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine is C[C@@H](NCCCc1cnn(C)c1)c1cc2ccccc2o1.
What is the InChIKey of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine?
The InChIKey is UKKUVVKDJLPSAL-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21N3O/c1-13(17-10-15-7-3-4-8-16(15)21-17)18-9-5-6-14-11-19-20(2)12-14/h3-4,7-8,10-13,18H,5-6,9H2,1-2H3/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine?
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine has a molecular weight of 283.38 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-(1-methylpyrazol-4-yl)propan-1-amine is sourced from PubChem (CID 97231371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).