2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]aniline

C17H19NOS — CID 43780942

IUPAC2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]aniline
SMILESC=CCOc1ccccc1CNc1ccccc1SC
InChIInChI=1S/C17H19NOS/c1-3-12-19-16-10-6-4-8-14(16)13-18-15-9-5-7-11-17(15)20-2/h3-11,18H,1,12-13H2,2H3
InChIKeyKSSMOSRYFZJYOT-UHFFFAOYSA-N
MW285.41 g/mol
LogP4.59
Rot. Bonds7

About 2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]aniline

2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]aniline (PubChem CID 43780942) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]aniline
PubChem CID43780942
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]aniline
SMILESC=CCOc1ccccc1CNc1ccccc1SC
InChIInChI=1S/C17H19NOS/c1-3-12-19-16-10-6-4-8-14(16)13-18-15-9-5-7-11-17(15)20-2/h3-11,18H,1,12-13H2,2H3
InChIKeyKSSMOSRYFZJYOT-UHFFFAOYSA-N
XLogP4.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 43773432
2,3-dimethyl-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 43765631
N-[[2-(difluoromethoxy)phenyl]methyl]-2-methylsulfanylaniline
CID 43683398
2-methyl-N-[(2-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 7937412
2-bromo-3-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 103477909
2-bromo-5-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 107633184
2-methyl-2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 115664554
N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
CID 11988163
1,1-dimethyl-2-[(2-prop-2-enoxyphenyl)methyl]hydrazine
CID 83005876
N-[(2-methylphenyl)methyl]-2-methylsulfanylaniline
CID 43229992
N-[(2-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride
CID 17123243
2,6-dichloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 65467216

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]aniline?
The IUPAC name of 2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]aniline (CID 43780942) is 2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]aniline.
What is the SMILES notation for 2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]aniline?
The canonical SMILES for 2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]aniline is C=CCOc1ccccc1CNc1ccccc1SC.
What is the InChIKey of 2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]aniline?
The InChIKey is KSSMOSRYFZJYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-3-12-19-16-10-6-4-8-14(16)13-18-15-9-5-7-11-17(15)20-2/h3-11,18H,1,12-13H2,2H3.
What are the key properties of 2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]aniline?
2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]aniline has a molecular weight of 285.41 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]aniline is sourced from PubChem (CID 43780942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).