[3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethoxy]phenyl]methanamine

C18H21NOS — CID 43530717

IUPAC[3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethoxy]phenyl]methanamine
SMILESNCc1cccc(OCCSc2ccc3c(c2)CCC3)c1
InChIInChI=1S/C18H21NOS/c19-13-14-3-1-6-17(11-14)20-9-10-21-18-8-7-15-4-2-5-16(15)12-18/h1,3,6-8,11-12H,2,4-5,9-10,13,19H2
InChIKeyKXFJAVBXIVMBID-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.81
Rot. Bonds6

About [3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethoxy]phenyl]methanamine

[3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethoxy]phenyl]methanamine (PubChem CID 43530717) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is [3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethoxy]phenyl]methanamine
PubChem CID43530717
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name[3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethoxy]phenyl]methanamine
SMILESNCc1cccc(OCCSc2ccc3c(c2)CCC3)c1
InChIInChI=1S/C18H21NOS/c19-13-14-3-1-6-17(11-14)20-9-10-21-18-8-7-15-4-2-5-16(15)12-18/h1,3,6-8,11-12H,2,4-5,9-10,13,19H2
InChIKeyKXFJAVBXIVMBID-UHFFFAOYSA-N
XLogP3.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-[(3-methylphenyl)methylsulfanyl]ethoxy]phenyl]methanamine
CID 62770390
[3-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine
CID 43529927
[3-[3-(4-methylsulfanylphenoxy)propoxy]phenyl]methanamine
CID 63649819
2-[3-(2-phenylsulfanylethoxy)phenyl]ethanamine
CID 79228830
[2-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)phenyl]methanamine
CID 43530721
2-[3-(aminomethyl)phenoxy]ethanol
CID 21465373
5-(4-chlorobutylsulfanyl)-2,3-dihydro-1H-indene
CID 63499850
[3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]methanamine
CID 43530184
5,6,7,8-tetrahydronaphthalen-2-ylmethanamine;hydrochloride
CID 18993882
[3-(3-ethoxypropoxy)phenyl]methanamine
CID 43253998
[3-[2-(3-methylcyclohexyl)sulfanylethoxy]phenyl]methanamine
CID 62721358
[4-[2-(3,4-difluorophenyl)sulfanylethoxy]phenyl]methanamine
CID 43529904

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethoxy]phenyl]methanamine?
The IUPAC name of [3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethoxy]phenyl]methanamine (CID 43530717) is [3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethoxy]phenyl]methanamine.
What is the SMILES notation for [3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethoxy]phenyl]methanamine?
The canonical SMILES for [3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethoxy]phenyl]methanamine is NCc1cccc(OCCSc2ccc3c(c2)CCC3)c1.
What is the InChIKey of [3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethoxy]phenyl]methanamine?
The InChIKey is KXFJAVBXIVMBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c19-13-14-3-1-6-17(11-14)20-9-10-21-18-8-7-15-4-2-5-16(15)12-18/h1,3,6-8,11-12H,2,4-5,9-10,13,19H2.
What are the key properties of [3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethoxy]phenyl]methanamine?
[3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethoxy]phenyl]methanamine has a molecular weight of 299.44 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethoxy]phenyl]methanamine is sourced from PubChem (CID 43530717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).