[3-[2-[(3-methylphenyl)methylsulfanyl]ethoxy]phenyl]methanamine

C17H21NOS — CID 62770390

IUPAC[3-[2-[(3-methylphenyl)methylsulfanyl]ethoxy]phenyl]methanamine
SMILESCc1cccc(CSCCOc2cccc(CN)c2)c1
InChIInChI=1S/C17H21NOS/c1-14-4-2-6-16(10-14)13-20-9-8-19-17-7-3-5-15(11-17)12-18/h2-7,10-11H,8-9,12-13,18H2,1H3
InChIKeyLJKQBRAVQQKGPB-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.77
Rot. Bonds7

About [3-[2-[(3-methylphenyl)methylsulfanyl]ethoxy]phenyl]methanamine

[3-[2-[(3-methylphenyl)methylsulfanyl]ethoxy]phenyl]methanamine (PubChem CID 62770390) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is [3-[2-[(3-methylphenyl)methylsulfanyl]ethoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3-[2-[(3-methylphenyl)methylsulfanyl]ethoxy]phenyl]methanamine
PubChem CID62770390
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name[3-[2-[(3-methylphenyl)methylsulfanyl]ethoxy]phenyl]methanamine
SMILESCc1cccc(CSCCOc2cccc(CN)c2)c1
InChIInChI=1S/C17H21NOS/c1-14-4-2-6-16(10-14)13-20-9-8-19-17-7-3-5-15(11-17)12-18/h2-7,10-11H,8-9,12-13,18H2,1H3
InChIKeyLJKQBRAVQQKGPB-UHFFFAOYSA-N
XLogP3.77
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.77
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

2-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]propan-1-amine
CID 66224960
[4-(2-benzylsulfanylethoxy)phenyl]methanamine
CID 43530207
[3-[3-(2,4-dimethylphenyl)sulfanylpropoxy]phenyl]methanamine
CID 43530387
(3-methylphenyl)methanamine;hydrochloride
CID 18670917
[3-(3-ethoxypropoxy)phenyl]methanamine
CID 43253998
[3-[2-(2-fluoro-5-methylphenoxy)ethoxy]phenyl]methanamine
CID 64854022
[3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethoxy]phenyl]methanamine
CID 43530717
[3-[3-[(2-chlorophenyl)methylsulfanyl]propoxy]phenyl]methanamine
CID 103288959
[3-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methanamine
CID 43254018
2-[3-(aminomethyl)phenoxy]ethanol
CID 21465373
[3-(propylsulfanylmethyl)phenyl]methanamine
CID 43530073
[3-[3-(2-chloro-5-methylphenoxy)propoxy]phenyl]methanamine
CID 43531016

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(3-methylphenyl)methylsulfanyl]ethoxy]phenyl]methanamine?
The IUPAC name of [3-[2-[(3-methylphenyl)methylsulfanyl]ethoxy]phenyl]methanamine (CID 62770390) is [3-[2-[(3-methylphenyl)methylsulfanyl]ethoxy]phenyl]methanamine.
What is the SMILES notation for [3-[2-[(3-methylphenyl)methylsulfanyl]ethoxy]phenyl]methanamine?
The canonical SMILES for [3-[2-[(3-methylphenyl)methylsulfanyl]ethoxy]phenyl]methanamine is Cc1cccc(CSCCOc2cccc(CN)c2)c1.
What is the InChIKey of [3-[2-[(3-methylphenyl)methylsulfanyl]ethoxy]phenyl]methanamine?
The InChIKey is LJKQBRAVQQKGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-14-4-2-6-16(10-14)13-20-9-8-19-17-7-3-5-15(11-17)12-18/h2-7,10-11H,8-9,12-13,18H2,1H3.
What are the key properties of [3-[2-[(3-methylphenyl)methylsulfanyl]ethoxy]phenyl]methanamine?
[3-[2-[(3-methylphenyl)methylsulfanyl]ethoxy]phenyl]methanamine has a molecular weight of 287.43 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(3-methylphenyl)methylsulfanyl]ethoxy]phenyl]methanamine is sourced from PubChem (CID 62770390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).