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

C18H24N2S — CID 79227841

IUPAC4-[[2-phenylsulfanylethyl(propyl)amino]methyl]aniline
SMILESCCCN(CCSc1ccccc1)Cc1ccc(N)cc1
InChIInChI=1S/C18H24N2S/c1-2-12-20(15-16-8-10-17(19)11-9-16)13-14-21-18-6-4-3-5-7-18/h3-11H,2,12-15,19H2,1H3
InChIKeyVLXYASGSPIDANY-UHFFFAOYSA-N
MW300.47 g/mol
LogP4.27
Rot. Bonds8

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

4-[[2-phenylsulfanylethyl(propyl)amino]methyl]aniline (PubChem CID 79227841) has the molecular formula C18H24N2S and a molecular weight of 300.47 g/mol. Its IUPAC name is 4-[[2-phenylsulfanylethyl(propyl)amino]methyl]aniline.

Molecular Properties

Compound Name4-[[2-phenylsulfanylethyl(propyl)amino]methyl]aniline
PubChem CID79227841
Molecular FormulaC18H24N2S
Molecular Weight300.47 g/mol
Exact Mass300.17
IUPAC Name4-[[2-phenylsulfanylethyl(propyl)amino]methyl]aniline
SMILESCCCN(CCSc1ccccc1)Cc1ccc(N)cc1
InChIInChI=1S/C18H24N2S/c1-2-12-20(15-16-8-10-17(19)11-9-16)13-14-21-18-6-4-3-5-7-18/h3-11H,2,12-15,19H2,1H3
InChIKeyVLXYASGSPIDANY-UHFFFAOYSA-N
XLogP4.27
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 54.27
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

N-benzyl-N-(2-phenylsulfanylethyl)butan-1-amine
CID 56610274
4-[[cyclopropyl(2-phenylsulfanylethyl)amino]methyl]aniline
CID 79227847
4-[[hexyl(propyl)amino]methyl]aniline
CID 43383965
2-[2-phenylsulfanylethyl(propyl)amino]acetic acid
CID 79227310
N,N,N',N'-tetrakis(2-phenylsulfanylethyl)ethane-1,2-diamine
CID 15762909
N,N-dibenzylpropan-1-amine
CID 10840212
4-[(dibutylamino)methyl]aniline;dihydrochloride
CID 90478012
4-[[(3,5-dimethylphenyl)methyl-propylamino]methyl]aniline
CID 61029995
4-[[[(E)-2-methylbut-2-enyl]-(2-phenylsulfanylethyl)amino]methyl]benzenesulfonamide
CID 143852645
4-[[(4-methoxyphenyl)methyl-propylamino]methyl]aniline
CID 43459594
4-[[pentyl(propyl)amino]methyl]aniline;prop-1-ene
CID 171834524
N-benzyl-N-propylbutan-1-amine;ethane
CID 143530424

Frequently Asked Questions

What is the IUPAC name of 4-[[2-phenylsulfanylethyl(propyl)amino]methyl]aniline?
The IUPAC name of 4-[[2-phenylsulfanylethyl(propyl)amino]methyl]aniline (CID 79227841) is 4-[[2-phenylsulfanylethyl(propyl)amino]methyl]aniline.
What is the SMILES notation for 4-[[2-phenylsulfanylethyl(propyl)amino]methyl]aniline?
The canonical SMILES for 4-[[2-phenylsulfanylethyl(propyl)amino]methyl]aniline is CCCN(CCSc1ccccc1)Cc1ccc(N)cc1.
What is the InChIKey of 4-[[2-phenylsulfanylethyl(propyl)amino]methyl]aniline?
The InChIKey is VLXYASGSPIDANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2S/c1-2-12-20(15-16-8-10-17(19)11-9-16)13-14-21-18-6-4-3-5-7-18/h3-11H,2,12-15,19H2,1H3.
What are the key properties of 4-[[2-phenylsulfanylethyl(propyl)amino]methyl]aniline?
4-[[2-phenylsulfanylethyl(propyl)amino]methyl]aniline has a molecular weight of 300.47 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-phenylsulfanylethyl(propyl)amino]methyl]aniline is sourced from PubChem (CID 79227841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).