N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)methanamine

C18H23N3O3 — CID 128969499

IUPACN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)methanamine
SMILESCc1noc(C(NCc2ccc3c(c2)CCO3)C2CCOCC2)n1
InChIInChI=1S/C18H23N3O3/c1-12-20-18(24-21-12)17(14-4-7-22-8-5-14)19-11-13-2-3-16-15(10-13)6-9-23-16/h2-3,10,14,17,19H,4-9,11H2,1H3
InChIKeyDAHLCXJKWFLCGO-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.57
Rot. Bonds5

About N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)methanamine

N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)methanamine (PubChem CID 128969499) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)methanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)methanamine
PubChem CID128969499
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC NameN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)methanamine
SMILESCc1noc(C(NCc2ccc3c(c2)CCO3)C2CCOCC2)n1
InChIInChI=1S/C18H23N3O3/c1-12-20-18(24-21-12)17(14-4-7-22-8-5-14)19-11-13-2-3-16-15(10-13)6-9-23-16/h2-3,10,14,17,19H,4-9,11H2,1H3
InChIKeyDAHLCXJKWFLCGO-UHFFFAOYSA-N
XLogP2.57
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[4-[[[(R)-(3-methyl-1,2,4-oxadiazol-5-yl)-(oxan-4-yl)methyl]amino]methyl]phenoxy]propanenitrile
CID 129329577
1-cyclopropyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-phenylmethanamine
CID 43804387
2-(4-fluorophenyl)-N-[(R)-(3-methyl-1,2,4-oxadiazol-5-yl)-(oxan-4-yl)methyl]acetamide
CID 129327822
2-cyclopropyl-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)acetic acid
CID 65059771
(1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-pyridin-2-ylethanamine
CID 78978115
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(5-methylthiophen-2-yl)ethanamine
CID 61473085
(2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propan-1-ol
CID 93297893
(1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 97217152
(1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-thiophen-2-ylethanamine
CID 81398895
(2R,3S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-amine
CID 128973879
1-cyclohexyl-N'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N,N-dimethylethane-1,2-diamine
CID 78903432
(1S)-N-[(3-methylfuran-2-yl)methyl]-1-(oxan-4-yl)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanamine
CID 129331885

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)methanamine?
The IUPAC name of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)methanamine (CID 128969499) is N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)methanamine.
What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)methanamine?
The canonical SMILES for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)methanamine is Cc1noc(C(NCc2ccc3c(c2)CCO3)C2CCOCC2)n1.
What is the InChIKey of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)methanamine?
The InChIKey is DAHLCXJKWFLCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-12-20-18(24-21-12)17(14-4-7-22-8-5-14)19-11-13-2-3-16-15(10-13)6-9-23-16/h2-3,10,14,17,19H,4-9,11H2,1H3.
What are the key properties of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)methanamine?
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)methanamine has a molecular weight of 329.40 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)methanamine is sourced from PubChem (CID 128969499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).