N-[(3-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C14H15NO3 — CID 115652446

IUPACN-[(3-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCc1ccoc1CNc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H15NO3/c1-10-4-5-16-14(10)9-15-11-2-3-12-13(8-11)18-7-6-17-12/h2-5,8,15H,6-7,9H2,1H3
InChIKeyVPGWYUXCGXBPGB-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.97
Rot. Bonds3

About N-[(3-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

N-[(3-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 115652446) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is N-[(3-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[(3-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID115652446
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC NameN-[(3-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCc1ccoc1CNc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H15NO3/c1-10-4-5-16-14(10)9-15-11-2-3-12-13(8-11)18-7-6-17-12/h2-5,8,15H,6-7,9H2,1H3
InChIKeyVPGWYUXCGXBPGB-UHFFFAOYSA-N
XLogP2.97
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol
CID 28932299
N-[(2-methylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 62746951
N-[(1-methylpyrrol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 28876641
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-fluoro-4-methylaniline
CID 28617768
5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103233832
N-butyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 15482224
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propan-2-ol
CID 39242231
N-[(3-methylfuran-2-yl)methyl]-4-nitroaniline
CID 113488635
3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]furan-2-carboxylic acid
CID 103232395
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
CID 115226495
N-(4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 114209373
N-decyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 63487624

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[(3-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 115652446) is N-[(3-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[(3-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[(3-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is Cc1ccoc1CNc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(3-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is VPGWYUXCGXBPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-10-4-5-16-14(10)9-15-11-2-3-12-13(8-11)18-7-6-17-12/h2-5,8,15H,6-7,9H2,1H3.
What are the key properties of N-[(3-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[(3-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 245.28 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 115652446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).