N-[1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethyl]propan-1-amine

C16H27NO2S2 — CID 64610659

IUPACN-[1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(CSCCS(C)(=O)=O)c1ccc(C)c(C)c1
InChIInChI=1S/C16H27NO2S2/c1-5-8-17-16(12-20-9-10-21(4,18)19)15-7-6-13(2)14(3)11-15/h6-7,11,16-17H,5,8-10,12H2,1-4H3
InChIKeySAILJROURGYACM-UHFFFAOYSA-N
MW329.53 g/mol
LogP3.12
Rot. Bonds9

About N-[1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethyl]propan-1-amine

N-[1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethyl]propan-1-amine (PubChem CID 64610659) has the molecular formula C16H27NO2S2 and a molecular weight of 329.53 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethyl]propan-1-amine
PubChem CID64610659
Molecular FormulaC16H27NO2S2
Molecular Weight329.53 g/mol
Exact Mass329.15
IUPAC NameN-[1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(CSCCS(C)(=O)=O)c1ccc(C)c(C)c1
InChIInChI=1S/C16H27NO2S2/c1-5-8-17-16(12-20-9-10-21(4,18)19)15-7-6-13(2)14(3)11-15/h6-7,11,16-17H,5,8-10,12H2,1-4H3
InChIKeySAILJROURGYACM-UHFFFAOYSA-N
XLogP3.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.53
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3,4-dimethylphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine
CID 107763957
2-butylsulfanyl-1-(3,4-dimethylphenyl)-N-ethylethanamine
CID 64611504
N-[1-(3,4-dimethylphenyl)-2-propylsulfonylethyl]propan-1-amine
CID 64646093
1-(3,4-dimethylphenyl)-N-ethyl-2-pentylsulfanylethanamine
CID 107762984
N-[1-(4-methylphenyl)-2-propylsulfanylethyl]propan-1-amine
CID 64614922
N-methyl-1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethanamine
CID 64609417
N-[1-(3,4-dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine
CID 64649265
N-[1-(3,4-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]propan-1-amine
CID 64649776
N-[1-(3,4-dimethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethyl]propan-1-amine
CID 64620598
1-[2-(3,4-dimethylphenyl)-2-(propylamino)ethyl]pyridin-4-one
CID 62879481
1-(3,4-dimethylphenyl)-4-methyl-N-propylpentan-1-amine
CID 43493981
3-(3,4-dimethylphenyl)-3-(propylamino)propanamide
CID 65235384

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethyl]propan-1-amine (CID 64610659) is N-[1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethyl]propan-1-amine is CCCNC(CSCCS(C)(=O)=O)c1ccc(C)c(C)c1.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethyl]propan-1-amine?
The InChIKey is SAILJROURGYACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S2/c1-5-8-17-16(12-20-9-10-21(4,18)19)15-7-6-13(2)14(3)11-15/h6-7,11,16-17H,5,8-10,12H2,1-4H3.
What are the key properties of N-[1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethyl]propan-1-amine?
N-[1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethyl]propan-1-amine has a molecular weight of 329.53 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethyl]propan-1-amine is sourced from PubChem (CID 64610659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).