2-methyl-4-(3-phenylpropylsulfanyl)aniline

C16H19NS — CID 79148456

IUPAC2-methyl-4-(3-phenylpropylsulfanyl)aniline
SMILESCc1cc(SCCCc2ccccc2)ccc1N
InChIInChI=1S/C16H19NS/c1-13-12-15(9-10-16(13)17)18-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11,17H2,1H3
InChIKeyNXWQVULMZDPWMU-UHFFFAOYSA-N
MW257.40 g/mol
LogP4.30
Rot. Bonds5

About 2-methyl-4-(3-phenylpropylsulfanyl)aniline

2-methyl-4-(3-phenylpropylsulfanyl)aniline (PubChem CID 79148456) has the molecular formula C16H19NS and a molecular weight of 257.40 g/mol. Its IUPAC name is 2-methyl-4-(3-phenylpropylsulfanyl)aniline.

Molecular Properties

Compound Name2-methyl-4-(3-phenylpropylsulfanyl)aniline
PubChem CID79148456
Molecular FormulaC16H19NS
Molecular Weight257.40 g/mol
Exact Mass257.12
IUPAC Name2-methyl-4-(3-phenylpropylsulfanyl)aniline
SMILESCc1cc(SCCCc2ccccc2)ccc1N
InChIInChI=1S/C16H19NS/c1-13-12-15(9-10-16(13)17)18-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11,17H2,1H3
InChIKeyNXWQVULMZDPWMU-UHFFFAOYSA-N
XLogP4.30
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-(3-phenylpropylsulfanyl)benzene
CID 68820454
2-methyl-4-[2-(methylamino)ethylsulfanyl]aniline
CID 79148202
2-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine
CID 54931234
4-methoxy-2-(3-phenylpropylsulfanyl)aniline
CID 79519157
2-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline
CID 62771925
3-(4-amino-3-methylphenyl)sulfanylpropanenitrile
CID 79148462
2-methyl-4-(2-phenylsulfanylethoxy)aniline
CID 79211754
2-methyl-4-pent-3-ynylsulfanylaniline
CID 104808101
4-[(3,5-dimethylphenyl)methylsulfanyl]-2-methylaniline
CID 79148201
2-[2-(3,4-dimethylphenyl)sulfanylethyl]aniline
CID 55079206
4-(3-phenylpropylsulfanyl)benzoic acid
CID 22487003
2-methyl-4-(2-pyrazol-1-ylethylsulfanyl)aniline
CID 79148371

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-phenylpropylsulfanyl)aniline?
The IUPAC name of 2-methyl-4-(3-phenylpropylsulfanyl)aniline (CID 79148456) is 2-methyl-4-(3-phenylpropylsulfanyl)aniline.
What is the SMILES notation for 2-methyl-4-(3-phenylpropylsulfanyl)aniline?
The canonical SMILES for 2-methyl-4-(3-phenylpropylsulfanyl)aniline is Cc1cc(SCCCc2ccccc2)ccc1N.
What is the InChIKey of 2-methyl-4-(3-phenylpropylsulfanyl)aniline?
The InChIKey is NXWQVULMZDPWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NS/c1-13-12-15(9-10-16(13)17)18-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11,17H2,1H3.
What are the key properties of 2-methyl-4-(3-phenylpropylsulfanyl)aniline?
2-methyl-4-(3-phenylpropylsulfanyl)aniline has a molecular weight of 257.40 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-phenylpropylsulfanyl)aniline is sourced from PubChem (CID 79148456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).