(2R,3S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-amine

C19H25N3O2 — CID 128973879

IUPAC(2R,3S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-amine
SMILESCc1nn(C)c(C)c1[C@H]1OCC[C@@H]1NCc1ccc2c(c1)CCO2
InChIInChI=1S/C19H25N3O2/c1-12-18(13(2)22(3)21-12)19-16(7-9-24-19)20-11-14-4-5-17-15(10-14)6-8-23-17/h4-5,10,16,19-20H,6-9,11H2,1-3H3/t16-,19-/m0/s1
InChIKeyHUWNEGMZBINDTP-LPHOPBHVSA-N
MW327.43 g/mol
LogP2.59
Rot. Bonds4

About (2R,3S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-amine

(2R,3S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-amine (PubChem CID 128973879) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (2R,3S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-amine.

Molecular Properties

Compound Name(2R,3S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-amine
PubChem CID128973879
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name(2R,3S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-amine
SMILESCc1nn(C)c(C)c1[C@H]1OCC[C@@H]1NCc1ccc2c(c1)CCO2
InChIInChI=1S/C19H25N3O2/c1-12-18(13(2)22(3)21-12)19-16(7-9-24-19)20-11-14-4-5-17-15(10-14)6-8-23-17/h4-5,10,16,19-20H,6-9,11H2,1-3H3/t16-,19-/m0/s1
InChIKeyHUWNEGMZBINDTP-LPHOPBHVSA-N
XLogP2.59
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43804095
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-1,3,5-trimethylpyrazole
CID 86792227
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethyl-2-methylcyclopentan-1-amine
CID 64922539
4-[[[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]carbamoylamino]methyl]benzoic acid
CID 122020735
(3R,4R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethyl-1-methylsulfonylpiperidin-4-amine
CID 124740462
4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)cyclohexane-1-carbonitrile
CID 115150163
1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea
CID 128994464
1-[2-[[(2S,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]amino]ethyl]imidazolidin-2-one
CID 136586038
2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-amine
CID 122235494
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332725
N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 95778524
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)methanamine
CID 128969499

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-amine?
The IUPAC name of (2R,3S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-amine (CID 128973879) is (2R,3S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-amine.
What is the SMILES notation for (2R,3S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-amine?
The canonical SMILES for (2R,3S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-amine is Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1NCc1ccc2c(c1)CCO2.
What is the InChIKey of (2R,3S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-amine?
The InChIKey is HUWNEGMZBINDTP-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-12-18(13(2)22(3)21-12)19-16(7-9-24-19)20-11-14-4-5-17-15(10-14)6-8-23-17/h4-5,10,16,19-20H,6-9,11H2,1-3H3/t16-,19-/m0/s1.
What are the key properties of (2R,3S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-amine?
(2R,3S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-amine has a molecular weight of 327.43 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-amine is sourced from PubChem (CID 128973879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).