N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methylsulfanylbutan-1-amine

C14H21NO2S — CID 115639253

IUPACN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNCc1cccc2c1OCCO2
InChIInChI=1S/C14H21NO2S/c1-18-10-3-2-7-15-11-12-5-4-6-13-14(12)17-9-8-16-13/h4-6,15H,2-3,7-11H2,1H3
InChIKeyYQZHRTDXORSUHJ-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.69
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methylsulfanylbutan-1-amine

N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methylsulfanylbutan-1-amine (PubChem CID 115639253) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methylsulfanylbutan-1-amine
PubChem CID115639253
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNCc1cccc2c1OCCO2
InChIInChI=1S/C14H21NO2S/c1-18-10-3-2-7-15-11-12-5-4-6-13-14(12)17-9-8-16-13/h4-6,15H,2-3,7-11H2,1H3
InChIKeyYQZHRTDXORSUHJ-UHFFFAOYSA-N
XLogP2.69
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pentan-1-amine
CID 43583339
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butan-1-ol
CID 106840547
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pent-4-yn-1-amine
CID 113243560
6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)hexan-1-ol
CID 103924139
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-methylbutan-1-amine
CID 43583425
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-ethenoxypropan-1-amine
CID 43583752
N-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethyl]-2-methylpropanamide
CID 43583637
5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pentanamide
CID 106234592
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpropan-1-amine
CID 43583302
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butanoate
CID 60782560
N-[(2,3-dimethylphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639268
3-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
CID 115978613

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methylsulfanylbutan-1-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methylsulfanylbutan-1-amine (CID 115639253) is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methylsulfanylbutan-1-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methylsulfanylbutan-1-amine is CSCCCCNCc1cccc2c1OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methylsulfanylbutan-1-amine?
The InChIKey is YQZHRTDXORSUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-18-10-3-2-7-15-11-12-5-4-6-13-14(12)17-9-8-16-13/h4-6,15H,2-3,7-11H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methylsulfanylbutan-1-amine?
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methylsulfanylbutan-1-amine has a molecular weight of 267.39 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methylsulfanylbutan-1-amine is sourced from PubChem (CID 115639253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).