N-(2-phenylsulfanylethyl)-4-propan-2-yloxyaniline

C17H21NOS — CID 79213159

IUPACN-(2-phenylsulfanylethyl)-4-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(NCCSc2ccccc2)cc1
InChIInChI=1S/C17H21NOS/c1-14(2)19-16-10-8-15(9-11-16)18-12-13-20-17-6-4-3-5-7-17/h3-11,14,18H,12-13H2,1-2H3
InChIKeyWIRIMNSUIHTMQS-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.68
Rot. Bonds7

About N-(2-phenylsulfanylethyl)-4-propan-2-yloxyaniline

N-(2-phenylsulfanylethyl)-4-propan-2-yloxyaniline (PubChem CID 79213159) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is N-(2-phenylsulfanylethyl)-4-propan-2-yloxyaniline.

Molecular Properties

Compound NameN-(2-phenylsulfanylethyl)-4-propan-2-yloxyaniline
PubChem CID79213159
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC NameN-(2-phenylsulfanylethyl)-4-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(NCCSc2ccccc2)cc1
InChIInChI=1S/C17H21NOS/c1-14(2)19-16-10-8-15(9-11-16)18-12-13-20-17-6-4-3-5-7-17/h3-11,14,18H,12-13H2,1-2H3
InChIKeyWIRIMNSUIHTMQS-UHFFFAOYSA-N
XLogP4.68
TPSA21.26 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 ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-phenylsulfanylethyl)-4-propan-2-ylaniline
CID 79211777
N-(2-phenylethyl)-4-propan-2-yloxyaniline
CID 28969676
4-N,4-N-diethyl-1-N-(2-phenylsulfanylethyl)benzene-1,4-diamine
CID 79227267
N-benzyl-4-propan-2-yloxyaniline
CID 28969524
N-(4-methylsulfanylbutyl)-4-propan-2-yloxyaniline
CID 103087329
3,4-dimethoxy-N-(2-phenylsulfanylethyl)aniline
CID 79213147
N-[2-(4-tert-butylphenyl)sulfanylethyl]aniline
CID 63515630
N-(3-phenylprop-2-ynyl)-4-propan-2-yloxyaniline
CID 62340189
(2R)-2-phenoxy-N-(2-phenylsulfanylethyl)propanamide
CID 31790666
6-methoxy-N-(2-phenylsulfanylethyl)pyridin-3-amine
CID 79213880
2-(4-propan-2-yloxyphenyl)sulfanylethanethiol
CID 117033741
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-phenylsulfanylethyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111865444

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylsulfanylethyl)-4-propan-2-yloxyaniline?
The IUPAC name of N-(2-phenylsulfanylethyl)-4-propan-2-yloxyaniline (CID 79213159) is N-(2-phenylsulfanylethyl)-4-propan-2-yloxyaniline.
What is the SMILES notation for N-(2-phenylsulfanylethyl)-4-propan-2-yloxyaniline?
The canonical SMILES for N-(2-phenylsulfanylethyl)-4-propan-2-yloxyaniline is CC(C)Oc1ccc(NCCSc2ccccc2)cc1.
What is the InChIKey of N-(2-phenylsulfanylethyl)-4-propan-2-yloxyaniline?
The InChIKey is WIRIMNSUIHTMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-14(2)19-16-10-8-15(9-11-16)18-12-13-20-17-6-4-3-5-7-17/h3-11,14,18H,12-13H2,1-2H3.
What are the key properties of N-(2-phenylsulfanylethyl)-4-propan-2-yloxyaniline?
N-(2-phenylsulfanylethyl)-4-propan-2-yloxyaniline has a molecular weight of 287.43 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylsulfanylethyl)-4-propan-2-yloxyaniline is sourced from PubChem (CID 79213159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).