N-[(2-butan-2-ylsulfanyl-5-methylphenyl)methyl]propan-1-amine

C15H25NS — CID 114055385

IUPACN-[(2-butan-2-ylsulfanyl-5-methylphenyl)methyl]propan-1-amine
SMILESCCCNCc1cc(C)ccc1SC(C)CC
InChIInChI=1S/C15H25NS/c1-5-9-16-11-14-10-12(3)7-8-15(14)17-13(4)6-2/h7-8,10,13,16H,5-6,9,11H2,1-4H3
InChIKeyROVOPWCPHBOBEY-UHFFFAOYSA-N
MW251.44 g/mol
LogP4.39
Rot. Bonds7

About N-[(2-butan-2-ylsulfanyl-5-methylphenyl)methyl]propan-1-amine

N-[(2-butan-2-ylsulfanyl-5-methylphenyl)methyl]propan-1-amine (PubChem CID 114055385) has the molecular formula C15H25NS and a molecular weight of 251.44 g/mol. Its IUPAC name is N-[(2-butan-2-ylsulfanyl-5-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-butan-2-ylsulfanyl-5-methylphenyl)methyl]propan-1-amine
PubChem CID114055385
Molecular FormulaC15H25NS
Molecular Weight251.44 g/mol
Exact Mass251.17
IUPAC NameN-[(2-butan-2-ylsulfanyl-5-methylphenyl)methyl]propan-1-amine
SMILESCCCNCc1cc(C)ccc1SC(C)CC
InChIInChI=1S/C15H25NS/c1-5-9-16-11-14-10-12(3)7-8-15(14)17-13(4)6-2/h7-8,10,13,16H,5-6,9,11H2,1-4H3
InChIKeyROVOPWCPHBOBEY-UHFFFAOYSA-N
XLogP4.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.44
LogP ≤ 54.39
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

N-[[2-[2-(dimethylamino)ethylsulfanyl]-5-methylphenyl]methyl]propan-1-amine
CID 114055442
N-[(2-butan-2-ylsulfanyl-5-fluorophenyl)methyl]ethanamine
CID 63806400
N-[(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 61033992
N-[(5-methyl-2-pentan-2-yloxyphenyl)methyl]propan-1-amine
CID 114013308
N-[(2-ethylsulfanyl-5-methylphenyl)methyl]ethanamine
CID 82553373
N-[[2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63806875
N-[[4-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 114864026
N-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63805618
N-[[2-(2-fluoroethoxy)-5-methylphenyl]methyl]propan-1-amine
CID 80699310
2-(4-methylphenyl)sulfanyl-N-propylpropan-1-amine
CID 62584456
4-(2,5-dimethylphenyl)-2,3-dimethyl-N-propylbutan-1-amine
CID 81016684
N-[(4-chloro-2-propan-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 114864462

Frequently Asked Questions

What is the IUPAC name of N-[(2-butan-2-ylsulfanyl-5-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(2-butan-2-ylsulfanyl-5-methylphenyl)methyl]propan-1-amine (CID 114055385) is N-[(2-butan-2-ylsulfanyl-5-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-butan-2-ylsulfanyl-5-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-butan-2-ylsulfanyl-5-methylphenyl)methyl]propan-1-amine is CCCNCc1cc(C)ccc1SC(C)CC.
What is the InChIKey of N-[(2-butan-2-ylsulfanyl-5-methylphenyl)methyl]propan-1-amine?
The InChIKey is ROVOPWCPHBOBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NS/c1-5-9-16-11-14-10-12(3)7-8-15(14)17-13(4)6-2/h7-8,10,13,16H,5-6,9,11H2,1-4H3.
What are the key properties of N-[(2-butan-2-ylsulfanyl-5-methylphenyl)methyl]propan-1-amine?
N-[(2-butan-2-ylsulfanyl-5-methylphenyl)methyl]propan-1-amine has a molecular weight of 251.44 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butan-2-ylsulfanyl-5-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 114055385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).