(1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine

C17H23N3O — CID 95226186

IUPAC(1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine
SMILESCc1n[nH]c(C)c1[C@H](C)N(C)Cc1ccc2c(c1)CCO2
InChIInChI=1S/C17H23N3O/c1-11-17(12(2)19-18-11)13(3)20(4)10-14-5-6-16-15(9-14)7-8-21-16/h5-6,9,13H,7-8,10H2,1-4H3,(H,18,19)/t13-/m0/s1
InChIKeyIWQONYVPAWINEM-ZDUSSCGKSA-N
MW285.39 g/mol
LogP3.15
Rot. Bonds4

About (1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine

(1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine (PubChem CID 95226186) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is (1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine.

Molecular Properties

Compound Name(1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine
PubChem CID95226186
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name(1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine
SMILESCc1n[nH]c(C)c1[C@H](C)N(C)Cc1ccc2c(c1)CCO2
InChIInChI=1S/C17H23N3O/c1-11-17(12(2)19-18-11)13(3)20(4)10-14-5-6-16-15(9-14)7-8-21-16/h5-6,9,13H,7-8,10H2,1-4H3,(H,18,19)/t13-/m0/s1
InChIKeyIWQONYVPAWINEM-ZDUSSCGKSA-N
XLogP3.15
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine with MolForge

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Related Compounds

(1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methyl-1-pyridin-4-ylethanamine
CID 99854678
2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-N,3-dimethylbutane-1,2-diamine
CID 115138234
[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]methanol
CID 115229208
2-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanoic acid
CID 65067942
2-[3,4-dihydro-2H-chromen-6-ylmethyl(methyl)amino]propanenitrile
CID 115130295
5-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-2H-tetrazole
CID 158021450
4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-methylbutanoic acid
CID 115220019
3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-2-methyl-3-oxopropanoic acid
CID 115164320
magnesium;5-ethyl-2,3-dihydro-1-benzofuran;bromide
CID 156847219
2-[2,3-dihydro-1-benzofuran-5-ylmethyl-[(5-methyl-1H-imidazol-4-yl)methyl]amino]ethanol
CID 135119953
3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]propan-1-ol
CID 115216972
4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanenitrile
CID 115231859

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine?
The IUPAC name of (1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine (CID 95226186) is (1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine.
What is the SMILES notation for (1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine?
The canonical SMILES for (1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine is Cc1n[nH]c(C)c1[C@H](C)N(C)Cc1ccc2c(c1)CCO2.
What is the InChIKey of (1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine?
The InChIKey is IWQONYVPAWINEM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N3O/c1-11-17(12(2)19-18-11)13(3)20(4)10-14-5-6-16-15(9-14)7-8-21-16/h5-6,9,13H,7-8,10H2,1-4H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine?
(1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine has a molecular weight of 285.39 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine is sourced from PubChem (CID 95226186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).