N-[1-(5-methylfuran-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C15H17NO3 — CID 43193618

IUPACN-[1-(5-methylfuran-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCc1ccc(C(C)Nc2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C15H17NO3/c1-10-3-5-13(19-10)11(2)16-12-4-6-14-15(9-12)18-8-7-17-14/h3-6,9,11,16H,7-8H2,1-2H3
InChIKeyVOQRRNBCQZZMKS-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.53
Rot. Bonds3

About N-[1-(5-methylfuran-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine

N-[1-(5-methylfuran-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 43193618) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is N-[1-(5-methylfuran-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[1-(5-methylfuran-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID43193618
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC NameN-[1-(5-methylfuran-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCc1ccc(C(C)Nc2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C15H17NO3/c1-10-3-5-13(19-10)11(2)16-12-4-6-14-15(9-12)18-8-7-17-14/h3-6,9,11,16H,7-8H2,1-2H3
InChIKeyVOQRRNBCQZZMKS-UHFFFAOYSA-N
XLogP3.53
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.53
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

N-(2,6-dimethylheptan-4-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 29035143
N-(5-methylhexan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43098963
3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]aniline
CID 43189724
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 103387198
N-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 75515894
3-N,3-N-dimethyl-1-N-[1-(5-methylfuran-2-yl)ethyl]benzene-1,3-diamine
CID 115376129
3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]phenol
CID 43193625
1-(1,3-benzodioxol-5-yl)-N-[1-(5-methylfuran-2-yl)ethyl]ethanamine
CID 43685007
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbutanenitrile
CID 82128876
N-(1-cyclopropylpropan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115903256
3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]aniline
CID 43096444
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(5-methylfuran-2-yl)ethyl]urea
CID 51116321

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-methylfuran-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[1-(5-methylfuran-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 43193618) is N-[1-(5-methylfuran-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[1-(5-methylfuran-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[1-(5-methylfuran-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine is Cc1ccc(C(C)Nc2ccc3c(c2)OCCO3)o1.
What is the InChIKey of N-[1-(5-methylfuran-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is VOQRRNBCQZZMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-10-3-5-13(19-10)11(2)16-12-4-6-14-15(9-12)18-8-7-17-14/h3-6,9,11,16H,7-8H2,1-2H3.
What are the key properties of N-[1-(5-methylfuran-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[1-(5-methylfuran-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 259.31 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-methylfuran-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 43193618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).