2-benzyl-N-(3-methylsulfanylpropyl)aniline

C17H21NS — CID 28534154

IUPAC2-benzyl-N-(3-methylsulfanylpropyl)aniline
SMILESCSCCCNc1ccccc1Cc1ccccc1
InChIInChI=1S/C17H21NS/c1-19-13-7-12-18-17-11-6-5-10-16(17)14-15-8-3-2-4-9-15/h2-6,8-11,18H,7,12-14H2,1H3
InChIKeyMRMPKBHHRGFPFH-UHFFFAOYSA-N
MW271.43 g/mol
LogP4.44
Rot. Bonds7

About 2-benzyl-N-(3-methylsulfanylpropyl)aniline

2-benzyl-N-(3-methylsulfanylpropyl)aniline (PubChem CID 28534154) has the molecular formula C17H21NS and a molecular weight of 271.43 g/mol. Its IUPAC name is 2-benzyl-N-(3-methylsulfanylpropyl)aniline.

Molecular Properties

Compound Name2-benzyl-N-(3-methylsulfanylpropyl)aniline
PubChem CID28534154
Molecular FormulaC17H21NS
Molecular Weight271.43 g/mol
Exact Mass271.14
IUPAC Name2-benzyl-N-(3-methylsulfanylpropyl)aniline
SMILESCSCCCNc1ccccc1Cc1ccccc1
InChIInChI=1S/C17H21NS/c1-19-13-7-12-18-17-11-6-5-10-16(17)14-15-8-3-2-4-9-15/h2-6,8-11,18H,7,12-14H2,1H3
InChIKeyMRMPKBHHRGFPFH-UHFFFAOYSA-N
XLogP4.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-N-(3-fluoropropyl)aniline
CID 81106198
4-(2-benzylanilino)butanenitrile
CID 28578029
methyl 4-(2-benzylanilino)butanoate
CID 43377876
2-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
CID 63981409
2-fluoro-N-(3-methylsulfanylpropyl)aniline
CID 28616589
2-benzyl-N-pent-3-ynylaniline
CID 104806026
2-benzyl-N-hept-6-enylaniline
CID 107006464
2-benzyl-N-[2-(4-methylphenyl)ethyl]aniline
CID 22457026
2-benzyl-N-(3,3,3-trifluoropropyl)aniline
CID 64554179
2-methoxy-N-(3-methylsulfanylpropyl)aniline
CID 28612222
2-chloro-N-(4-methylsulfanylbutyl)aniline
CID 103087203
(2S)-1-N-(2-benzylphenyl)propane-1,2-diamine
CID 112736608

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(3-methylsulfanylpropyl)aniline?
The IUPAC name of 2-benzyl-N-(3-methylsulfanylpropyl)aniline (CID 28534154) is 2-benzyl-N-(3-methylsulfanylpropyl)aniline.
What is the SMILES notation for 2-benzyl-N-(3-methylsulfanylpropyl)aniline?
The canonical SMILES for 2-benzyl-N-(3-methylsulfanylpropyl)aniline is CSCCCNc1ccccc1Cc1ccccc1.
What is the InChIKey of 2-benzyl-N-(3-methylsulfanylpropyl)aniline?
The InChIKey is MRMPKBHHRGFPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NS/c1-19-13-7-12-18-17-11-6-5-10-16(17)14-15-8-3-2-4-9-15/h2-6,8-11,18H,7,12-14H2,1H3.
What are the key properties of 2-benzyl-N-(3-methylsulfanylpropyl)aniline?
2-benzyl-N-(3-methylsulfanylpropyl)aniline has a molecular weight of 271.43 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(3-methylsulfanylpropyl)aniline is sourced from PubChem (CID 28534154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).