4-[[cyclopropyl(2-phenylsulfanylethyl)amino]methyl]aniline

C18H22N2S — CID 79227847

IUPAC4-[[cyclopropyl(2-phenylsulfanylethyl)amino]methyl]aniline
SMILESNc1ccc(CN(CCSc2ccccc2)C2CC2)cc1
InChIInChI=1S/C18H22N2S/c19-16-8-6-15(7-9-16)14-20(17-10-11-17)12-13-21-18-4-2-1-3-5-18/h1-9,17H,10-14,19H2
InChIKeyVBGDQYAAFGQHSJ-UHFFFAOYSA-N
MW298.45 g/mol
LogP4.03
Rot. Bonds7

About 4-[[cyclopropyl(2-phenylsulfanylethyl)amino]methyl]aniline

4-[[cyclopropyl(2-phenylsulfanylethyl)amino]methyl]aniline (PubChem CID 79227847) has the molecular formula C18H22N2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 4-[[cyclopropyl(2-phenylsulfanylethyl)amino]methyl]aniline.

Molecular Properties

Compound Name4-[[cyclopropyl(2-phenylsulfanylethyl)amino]methyl]aniline
PubChem CID79227847
Molecular FormulaC18H22N2S
Molecular Weight298.45 g/mol
Exact Mass298.15
IUPAC Name4-[[cyclopropyl(2-phenylsulfanylethyl)amino]methyl]aniline
SMILESNc1ccc(CN(CCSc2ccccc2)C2CC2)cc1
InChIInChI=1S/C18H22N2S/c19-16-8-6-15(7-9-16)14-20(17-10-11-17)12-13-21-18-4-2-1-3-5-18/h1-9,17H,10-14,19H2
InChIKeyVBGDQYAAFGQHSJ-UHFFFAOYSA-N
XLogP4.03
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-[benzyl(cyclopropyl)amino]ethyl]aniline
CID 43575140
4-[[2-phenylsulfanylethyl(propyl)amino]methyl]aniline
CID 79227841
N-(2-phenylsulfanylethyl)-N-(2,2,2-trifluoroethyl)cyclopropanamine
CID 79315178
4-[[cyclopropyl(2-pyridin-2-ylethyl)amino]methyl]aniline
CID 60892235
3-[(4-aminophenyl)methyl-cyclopropylamino]propanamide
CID 43460663
4-[[(4-bromophenyl)methyl-cyclopropylamino]methyl]aniline
CID 43460624
4-[(4-aminophenyl)methyl-cyclopropylamino]-2-methylbutan-2-ol
CID 79356213
ethyl 2-[cyclopropyl(2-phenylsulfanylethyl)amino]acetate
CID 62025910
4-[[cyclopropyl-[2-(3-methoxypropoxy)ethyl]amino]methyl]aniline
CID 103180368
4-N-benzyl-4-N-propylcyclohexane-1,4-diamine
CID 79112362
N-[[4-(aminomethyl)phenyl]methyl]-N-benzylcyclopropanamine
CID 43575847
4-[[cyclopropyl(3-ethylsulfonylpropyl)amino]methyl]aniline
CID 65093300

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl(2-phenylsulfanylethyl)amino]methyl]aniline?
The IUPAC name of 4-[[cyclopropyl(2-phenylsulfanylethyl)amino]methyl]aniline (CID 79227847) is 4-[[cyclopropyl(2-phenylsulfanylethyl)amino]methyl]aniline.
What is the SMILES notation for 4-[[cyclopropyl(2-phenylsulfanylethyl)amino]methyl]aniline?
The canonical SMILES for 4-[[cyclopropyl(2-phenylsulfanylethyl)amino]methyl]aniline is Nc1ccc(CN(CCSc2ccccc2)C2CC2)cc1.
What is the InChIKey of 4-[[cyclopropyl(2-phenylsulfanylethyl)amino]methyl]aniline?
The InChIKey is VBGDQYAAFGQHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S/c19-16-8-6-15(7-9-16)14-20(17-10-11-17)12-13-21-18-4-2-1-3-5-18/h1-9,17H,10-14,19H2.
What are the key properties of 4-[[cyclopropyl(2-phenylsulfanylethyl)amino]methyl]aniline?
4-[[cyclopropyl(2-phenylsulfanylethyl)amino]methyl]aniline has a molecular weight of 298.45 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl(2-phenylsulfanylethyl)amino]methyl]aniline is sourced from PubChem (CID 79227847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).