2-methyl-N-[[3-(2-methylbutylsulfanyl)phenyl]methyl]propan-1-amine

C16H27NS — CID 66349105

IUPAC2-methyl-N-[[3-(2-methylbutylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCC(C)CSc1cccc(CNCC(C)C)c1
InChIInChI=1S/C16H27NS/c1-5-14(4)12-18-16-8-6-7-15(9-16)11-17-10-13(2)3/h6-9,13-14,17H,5,10-12H2,1-4H3
InChIKeyAAGMJIUFTFNJGJ-UHFFFAOYSA-N
MW265.47 g/mol
LogP4.57
Rot. Bonds8

About 2-methyl-N-[[3-(2-methylbutylsulfanyl)phenyl]methyl]propan-1-amine

2-methyl-N-[[3-(2-methylbutylsulfanyl)phenyl]methyl]propan-1-amine (PubChem CID 66349105) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is 2-methyl-N-[[3-(2-methylbutylsulfanyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[3-(2-methylbutylsulfanyl)phenyl]methyl]propan-1-amine
PubChem CID66349105
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC Name2-methyl-N-[[3-(2-methylbutylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCC(C)CSc1cccc(CNCC(C)C)c1
InChIInChI=1S/C16H27NS/c1-5-14(4)12-18-16-8-6-7-15(9-16)11-17-10-13(2)3/h6-9,13-14,17H,5,10-12H2,1-4H3
InChIKeyAAGMJIUFTFNJGJ-UHFFFAOYSA-N
XLogP4.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.47
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-1-[3-(2-methylbutylsulfanyl)phenyl]methanamine
CID 66349587
2-methyl-N-[(3-pentylsulfanylphenyl)methyl]propan-1-amine
CID 66349687
N-[[3-(2-methylpentylsulfanyl)phenyl]methyl]ethanamine
CID 66347067
2-methyl-N-[[3-(2-propoxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 106458210
N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 66346757
2-methyl-N-[[3-(2-propan-2-yloxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66349295
N-[[3-[(4-fluorophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 66346761
2-methyl-1-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 114497063
N-butan-2-yl-2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide
CID 66347747
2-methyl-N-[[3-[2-(trifluoromethoxy)ethylsulfanyl]phenyl]methyl]propan-1-amine
CID 66348139
2-methyl-N-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]propan-1-amine
CID 115943535
2-methyl-N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine
CID 115518625

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-(2-methylbutylsulfanyl)phenyl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[3-(2-methylbutylsulfanyl)phenyl]methyl]propan-1-amine (CID 66349105) is 2-methyl-N-[[3-(2-methylbutylsulfanyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[3-(2-methylbutylsulfanyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[3-(2-methylbutylsulfanyl)phenyl]methyl]propan-1-amine is CCC(C)CSc1cccc(CNCC(C)C)c1.
What is the InChIKey of 2-methyl-N-[[3-(2-methylbutylsulfanyl)phenyl]methyl]propan-1-amine?
The InChIKey is AAGMJIUFTFNJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NS/c1-5-14(4)12-18-16-8-6-7-15(9-16)11-17-10-13(2)3/h6-9,13-14,17H,5,10-12H2,1-4H3.
What are the key properties of 2-methyl-N-[[3-(2-methylbutylsulfanyl)phenyl]methyl]propan-1-amine?
2-methyl-N-[[3-(2-methylbutylsulfanyl)phenyl]methyl]propan-1-amine has a molecular weight of 265.47 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[3-(2-methylbutylsulfanyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 66349105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).