N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-2-methylpropan-1-amine

C14H21NO2S — CID 115479005

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCSc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H21NO2S/c1-11(2)10-15-5-8-18-12-3-4-13-14(9-12)17-7-6-16-13/h3-4,9,11,15H,5-8,10H2,1-2H3
InChIKeySQVDRSJFEAMFSG-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.80
Rot. Bonds6

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-2-methylpropan-1-amine

N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-2-methylpropan-1-amine (PubChem CID 115479005) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-2-methylpropan-1-amine
PubChem CID115479005
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCSc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H21NO2S/c1-11(2)10-15-5-8-18-12-3-4-13-14(9-12)17-7-6-16-13/h3-4,9,11,15H,5-8,10H2,1-2H3
InChIKeySQVDRSJFEAMFSG-UHFFFAOYSA-N
XLogP2.80
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.80
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-(cyclopropylmethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine
CID 113318449
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-2-methylbutan-2-amine
CID 115479059
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-1-(oxolan-2-yl)ethanamine
CID 115479076
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylhexan-2-amine
CID 115479339
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(methylamino)propan-1-ol
CID 115479483
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylbutan-2-ol
CID 79671257
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 115480048
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-propylpropan-1-amine
CID 115480183
6-(4-bromobutylsulfanyl)-2,3-dihydro-1,4-benzodioxine
CID 115478209
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpropan-1-amine
CID 43177362
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide
CID 119507618
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine
CID 115479022

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-2-methylpropan-1-amine?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-2-methylpropan-1-amine (CID 115479005) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-2-methylpropan-1-amine is CC(C)CNCCSc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-2-methylpropan-1-amine?
The InChIKey is SQVDRSJFEAMFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-11(2)10-15-5-8-18-12-3-4-13-14(9-12)17-7-6-16-13/h3-4,9,11,15H,5-8,10H2,1-2H3.
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-2-methylpropan-1-amine?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-2-methylpropan-1-amine has a molecular weight of 267.39 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-2-methylpropan-1-amine is sourced from PubChem (CID 115479005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).