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

C17H25NO2S — CID 115479022

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine
SMILESCC1CCCC(NCCSc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C17H25NO2S/c1-13-3-2-4-14(11-13)18-7-10-21-15-5-6-16-17(12-15)20-9-8-19-16/h5-6,12-14,18H,2-4,7-11H2,1H3
InChIKeyKFUPGAJPEPPZNL-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.72
Rot. Bonds5

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

N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine (PubChem CID 115479022) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine
PubChem CID115479022
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine
SMILESCC1CCCC(NCCSc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C17H25NO2S/c1-13-3-2-4-14(11-13)18-7-10-21-15-5-6-16-17(12-15)20-9-8-19-16/h5-6,12-14,18H,2-4,7-11H2,1H3
InChIKeyKFUPGAJPEPPZNL-UHFFFAOYSA-N
XLogP3.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.72
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine (CID 115479022) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine is CC1CCCC(NCCSc2ccc3c(c2)OCCO3)C1.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine?
The InChIKey is KFUPGAJPEPPZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-13-3-2-4-14(11-13)18-7-10-21-15-5-6-16-17(12-15)20-9-8-19-16/h5-6,12-14,18H,2-4,7-11H2,1H3.
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine has a molecular weight of 307.46 g/mol, XLogP of 3.72, 5 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]-3-methylcyclohexan-1-amine is sourced from PubChem (CID 115479022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).