N-[1-(furan-2-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine

C15H17NO3 — CID 43676321

IUPACN-[1-(furan-2-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
SMILESCC(Nc1ccc2c(c1)OC(C)(C)O2)c1ccco1
InChIInChI=1S/C15H17NO3/c1-10(12-5-4-8-17-12)16-11-6-7-13-14(9-11)19-15(2,3)18-13/h4-10,16H,1-3H3
InChIKeyBGISRYXSIIPQTJ-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.96
Rot. Bonds3

About N-[1-(furan-2-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine

N-[1-(furan-2-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine (PubChem CID 43676321) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is N-[1-(furan-2-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[1-(furan-2-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
PubChem CID43676321
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC NameN-[1-(furan-2-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
SMILESCC(Nc1ccc2c(c1)OC(C)(C)O2)c1ccco1
InChIInChI=1S/C15H17NO3/c1-10(12-5-4-8-17-12)16-11-6-7-13-14(9-11)19-15(2,3)18-13/h4-10,16H,1-3H3
InChIKeyBGISRYXSIIPQTJ-UHFFFAOYSA-N
XLogP3.96
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 ≤ 53.96
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

2-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]ethyl]phenol
CID 43676333
2,2-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-1,3-benzodioxol-5-amine
CID 106757117
N-(1-cyclopropylethyl)-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676320
2,2-dimethyl-N-(3-methylpentan-2-yl)-1,3-benzodioxol-5-amine
CID 43676206
2,2-dimethyl-N-pentan-2-yl-1,3-benzodioxol-5-amine
CID 43676303
3-N-[1-(furan-2-yl)ethyl]benzene-1,3-diamine
CID 43535637
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 63751921
2-amino-5-[1-(furan-2-yl)ethylamino]benzoic acid
CID 60989949
N-[1-(furan-2-yl)ethyl]-3-methylsulfanylaniline
CID 43191048
2-amino-4-[1-(furan-2-yl)ethylamino]benzenesulfonamide
CID 79466885
N-[1-(furan-2-yl)ethyl]-3-methoxyaniline
CID 43196365
3-[(dimethylamino)methyl]-N-[1-(furan-2-yl)ethyl]aniline
CID 43688829

Frequently Asked Questions

What is the IUPAC name of N-[1-(furan-2-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine?
The IUPAC name of N-[1-(furan-2-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine (CID 43676321) is N-[1-(furan-2-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[1-(furan-2-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[1-(furan-2-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine is CC(Nc1ccc2c(c1)OC(C)(C)O2)c1ccco1.
What is the InChIKey of N-[1-(furan-2-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine?
The InChIKey is BGISRYXSIIPQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-10(12-5-4-8-17-12)16-11-6-7-13-14(9-11)19-15(2,3)18-13/h4-10,16H,1-3H3.
What are the key properties of N-[1-(furan-2-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine?
N-[1-(furan-2-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine has a molecular weight of 259.31 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(furan-2-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43676321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).