N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C18H21NO2 — CID 43193633

IUPACN-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCCC(Nc1ccc2c(c1)OCCO2)c1ccc(C)cc1
InChIInChI=1S/C18H21NO2/c1-3-16(14-6-4-13(2)5-7-14)19-15-8-9-17-18(12-15)21-11-10-20-17/h4-9,12,16,19H,3,10-11H2,1-2H3
InChIKeyUHPDKENPORIFDA-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.33
Rot. Bonds4

About N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine

N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 43193633) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID43193633
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC NameN-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCCC(Nc1ccc2c(c1)OCCO2)c1ccc(C)cc1
InChIInChI=1S/C18H21NO2/c1-3-16(14-6-4-13(2)5-7-14)19-15-8-9-17-18(12-15)21-11-10-20-17/h4-9,12,16,19H,3,10-11H2,1-2H3
InChIKeyUHPDKENPORIFDA-UHFFFAOYSA-N
XLogP4.33
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-chlorophenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43096244
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea
CID 100650540
N-[1-(4-fluorophenyl)propyl]-1,3-benzodioxol-5-amine
CID 43196975
N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43001317
N-[1-(4-ethylphenyl)propyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732589
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropan-1-amine
CID 43490454
N-heptan-3-yl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 63945872
N-(2,6-dimethylheptan-4-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 29035143
N-[1-(3-bromophenyl)propyl]-1,3-benzodioxol-5-amine
CID 43766247
N-[1-(4-methoxyphenyl)propyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732686
N-(5-methylhexan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43098963
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 103387198

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 43193633) is N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine is CCC(Nc1ccc2c(c1)OCCO2)c1ccc(C)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is UHPDKENPORIFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-3-16(14-6-4-13(2)5-7-14)19-15-8-9-17-18(12-15)21-11-10-20-17/h4-9,12,16,19H,3,10-11H2,1-2H3.
What are the key properties of N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 283.37 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 43193633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).