N-[1-(3,5-dimethylphenyl)-2-pentylsulfinylethyl]propan-1-amine

C18H31NOS — CID 107758918

IUPACN-[1-(3,5-dimethylphenyl)-2-pentylsulfinylethyl]propan-1-amine
SMILESCCCCCS(=O)CC(NCCC)c1cc(C)cc(C)c1
InChIInChI=1S/C18H31NOS/c1-5-7-8-10-21(20)14-18(19-9-6-2)17-12-15(3)11-16(4)13-17/h11-13,18-19H,5-10,14H2,1-4H3
InChIKeyNHIGXZDCJWFCIK-UHFFFAOYSA-N
MW309.52 g/mol
LogP4.28
Rot. Bonds10

About N-[1-(3,5-dimethylphenyl)-2-pentylsulfinylethyl]propan-1-amine

N-[1-(3,5-dimethylphenyl)-2-pentylsulfinylethyl]propan-1-amine (PubChem CID 107758918) has the molecular formula C18H31NOS and a molecular weight of 309.52 g/mol. Its IUPAC name is N-[1-(3,5-dimethylphenyl)-2-pentylsulfinylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3,5-dimethylphenyl)-2-pentylsulfinylethyl]propan-1-amine
PubChem CID107758918
Molecular FormulaC18H31NOS
Molecular Weight309.52 g/mol
Exact Mass309.21
IUPAC NameN-[1-(3,5-dimethylphenyl)-2-pentylsulfinylethyl]propan-1-amine
SMILESCCCCCS(=O)CC(NCCC)c1cc(C)cc(C)c1
InChIInChI=1S/C18H31NOS/c1-5-7-8-10-21(20)14-18(19-9-6-2)17-12-15(3)11-16(4)13-17/h11-13,18-19H,5-10,14H2,1-4H3
InChIKeyNHIGXZDCJWFCIK-UHFFFAOYSA-N
XLogP4.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.52
LogP ≤ 54.28
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-(3,5-dimethylphenyl)-N-methyl-2-pentylsulfinylethanamine
CID 107758786
N-[1-(3,5-dimethylphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine
CID 107760593
1-(3,5-dimethylphenyl)-N-propyloctan-1-amine
CID 115796817
N-ethyl-1-(4-methylphenyl)-2-pentylsulfinylethanamine
CID 107758989
N-[2-ethylsulfinyl-1-(2,4,6-trimethylphenyl)ethyl]propan-1-amine
CID 64651707
N-[1-(4-ethylphenyl)-2-propylsulfinylethyl]propan-1-amine
CID 64653205
3,3-dimethyl-1-pentylsulfinyl-N-propylbutan-2-amine
CID 107758876
1-(3,5-dimethylphenyl)-4-methyl-N-propylpentan-1-amine
CID 63417237
1-(3,5-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfinyl)ethanamine
CID 107760460
1-(3,5-dimethylphenyl)-4-methoxy-3-methyl-N-propylbutan-1-amine
CID 105096998
N-[1-(4-methoxyphenyl)-2-propylsulfinylethyl]propan-1-amine
CID 64652367
1-(3,5-dimethylphenyl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 79954110

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dimethylphenyl)-2-pentylsulfinylethyl]propan-1-amine?
The IUPAC name of N-[1-(3,5-dimethylphenyl)-2-pentylsulfinylethyl]propan-1-amine (CID 107758918) is N-[1-(3,5-dimethylphenyl)-2-pentylsulfinylethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3,5-dimethylphenyl)-2-pentylsulfinylethyl]propan-1-amine?
The canonical SMILES for N-[1-(3,5-dimethylphenyl)-2-pentylsulfinylethyl]propan-1-amine is CCCCCS(=O)CC(NCCC)c1cc(C)cc(C)c1.
What is the InChIKey of N-[1-(3,5-dimethylphenyl)-2-pentylsulfinylethyl]propan-1-amine?
The InChIKey is NHIGXZDCJWFCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NOS/c1-5-7-8-10-21(20)14-18(19-9-6-2)17-12-15(3)11-16(4)13-17/h11-13,18-19H,5-10,14H2,1-4H3.
What are the key properties of N-[1-(3,5-dimethylphenyl)-2-pentylsulfinylethyl]propan-1-amine?
N-[1-(3,5-dimethylphenyl)-2-pentylsulfinylethyl]propan-1-amine has a molecular weight of 309.52 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dimethylphenyl)-2-pentylsulfinylethyl]propan-1-amine is sourced from PubChem (CID 107758918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).