N-[(2,5-dimethylphenyl)methyl]-6-methylsulfanylhexan-1-amine

C16H27NS — CID 114124881

IUPACN-[(2,5-dimethylphenyl)methyl]-6-methylsulfanylhexan-1-amine
SMILESCSCCCCCCNCc1cc(C)ccc1C
InChIInChI=1S/C16H27NS/c1-14-8-9-15(2)16(12-14)13-17-10-6-4-5-7-11-18-3/h8-9,12,17H,4-7,10-11,13H2,1-3H3
InChIKeyKOYIASFXPRGEJH-UHFFFAOYSA-N
MW265.47 g/mol
LogP4.32
Rot. Bonds9

About N-[(2,5-dimethylphenyl)methyl]-6-methylsulfanylhexan-1-amine

N-[(2,5-dimethylphenyl)methyl]-6-methylsulfanylhexan-1-amine (PubChem CID 114124881) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is N-[(2,5-dimethylphenyl)methyl]-6-methylsulfanylhexan-1-amine.

Molecular Properties

Compound NameN-[(2,5-dimethylphenyl)methyl]-6-methylsulfanylhexan-1-amine
PubChem CID114124881
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC NameN-[(2,5-dimethylphenyl)methyl]-6-methylsulfanylhexan-1-amine
SMILESCSCCCCCCNCc1cc(C)ccc1C
InChIInChI=1S/C16H27NS/c1-14-8-9-15(2)16(12-14)13-17-10-6-4-5-7-11-18-3/h8-9,12,17H,4-7,10-11,13H2,1-3H3
InChIKeyKOYIASFXPRGEJH-UHFFFAOYSA-N
XLogP4.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.47
LogP ≤ 54.32
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-[(2,5-dimethylphenyl)methyl]-6-iodohexan-1-amine
CID 107844719
N-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923086
4-chloro-N-[(2,5-dimethylphenyl)methyl]butan-1-amine
CID 106844225
N-[(2,3-dimethylphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639268
5-[(2,5-dimethylphenyl)methylamino]pentanoic acid
CID 115219012
N-[(2,5-dimethylphenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54957844
4-methyl-2-[(2-methylsulfanylethylamino)methyl]phenol
CID 63983272
4-methylsulfanyl-N-[(4-methylthiophen-3-yl)methyl]butan-1-amine
CID 103088166
N-[(5-chloro-2-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923290
N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfanylethanamine
CID 60663713
N-[(4-bromo-2-methylphenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 115694878
N-[(5-chloro-2-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115762453

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylphenyl)methyl]-6-methylsulfanylhexan-1-amine?
The IUPAC name of N-[(2,5-dimethylphenyl)methyl]-6-methylsulfanylhexan-1-amine (CID 114124881) is N-[(2,5-dimethylphenyl)methyl]-6-methylsulfanylhexan-1-amine.
What is the SMILES notation for N-[(2,5-dimethylphenyl)methyl]-6-methylsulfanylhexan-1-amine?
The canonical SMILES for N-[(2,5-dimethylphenyl)methyl]-6-methylsulfanylhexan-1-amine is CSCCCCCCNCc1cc(C)ccc1C.
What is the InChIKey of N-[(2,5-dimethylphenyl)methyl]-6-methylsulfanylhexan-1-amine?
The InChIKey is KOYIASFXPRGEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NS/c1-14-8-9-15(2)16(12-14)13-17-10-6-4-5-7-11-18-3/h8-9,12,17H,4-7,10-11,13H2,1-3H3.
What are the key properties of N-[(2,5-dimethylphenyl)methyl]-6-methylsulfanylhexan-1-amine?
N-[(2,5-dimethylphenyl)methyl]-6-methylsulfanylhexan-1-amine has a molecular weight of 265.47 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylphenyl)methyl]-6-methylsulfanylhexan-1-amine is sourced from PubChem (CID 114124881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).