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

C18H31NS — CID 107763957

IUPACN-[1-(3,4-dimethylphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(CSCCC(C)C)c1ccc(C)c(C)c1
InChIInChI=1S/C18H31NS/c1-6-10-19-18(13-20-11-9-14(2)3)17-8-7-15(4)16(5)12-17/h7-8,12,14,18-19H,6,9-11,13H2,1-5H3
InChIKeyOWVCZLBHALUNOX-UHFFFAOYSA-N
MW293.52 g/mol
LogP5.12
Rot. Bonds9

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

N-[1-(3,4-dimethylphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine (PubChem CID 107763957) has the molecular formula C18H31NS and a molecular weight of 293.52 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine
PubChem CID107763957
Molecular FormulaC18H31NS
Molecular Weight293.52 g/mol
Exact Mass293.22
IUPAC NameN-[1-(3,4-dimethylphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(CSCCC(C)C)c1ccc(C)c(C)c1
InChIInChI=1S/C18H31NS/c1-6-10-19-18(13-20-11-9-14(2)3)17-8-7-15(4)16(5)12-17/h7-8,12,14,18-19H,6,9-11,13H2,1-5H3
InChIKeyOWVCZLBHALUNOX-UHFFFAOYSA-N
XLogP5.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.52
LogP ≤ 55.12
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

1-(3,4-dimethylphenyl)-4-methyl-N-propylpentan-1-amine
CID 43493981
N-[1-(3,4-dimethylphenyl)-2-(2-methylsulfonylethylsulfanyl)ethyl]propan-1-amine
CID 64610659
N-[1-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine
CID 107764019
2-butylsulfanyl-1-(3,4-dimethylphenyl)-N-ethylethanamine
CID 64611504
1-(3,4-dimethylphenyl)-N-ethyl-2-pentylsulfanylethanamine
CID 107762984
N-[1-(4-methylphenyl)-2-propylsulfanylethyl]propan-1-amine
CID 64614922
1-(3,4-dimethylphenyl)-4-methoxy-N-propylpentan-1-amine
CID 105140268
1-(4-fluoro-3-methylphenyl)-4-methyl-N-propylpentan-1-amine
CID 63413988
3-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfanyl-2-methylpropan-1-ol
CID 66105437
1-(4-fluoro-3-methylphenyl)-5-methyl-N-propylhexan-1-amine
CID 83161130
N-[1-(3,4-dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine
CID 64649265
methyl 3-(3,4-dimethylphenyl)-3-(propylamino)propanoate
CID 65235819

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(3,4-dimethylphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine (CID 107763957) is N-[1-(3,4-dimethylphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine is CCCNC(CSCCC(C)C)c1ccc(C)c(C)c1.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine?
The InChIKey is OWVCZLBHALUNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NS/c1-6-10-19-18(13-20-11-9-14(2)3)17-8-7-15(4)16(5)12-17/h7-8,12,14,18-19H,6,9-11,13H2,1-5H3.
What are the key properties of N-[1-(3,4-dimethylphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine?
N-[1-(3,4-dimethylphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine has a molecular weight of 293.52 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine is sourced from PubChem (CID 107763957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).