5-methyl-N-[(4-methylsulfanylphenyl)methyl]hexan-1-amine

C15H25NS — CID 113287353

IUPAC5-methyl-N-[(4-methylsulfanylphenyl)methyl]hexan-1-amine
SMILESCSc1ccc(CNCCCCC(C)C)cc1
InChIInChI=1S/C15H25NS/c1-13(2)6-4-5-11-16-12-14-7-9-15(17-3)10-8-14/h7-10,13,16H,4-6,11-12H2,1-3H3
InChIKeyUQNUJOILCDZMLW-UHFFFAOYSA-N
MW251.44 g/mol
LogP4.32
Rot. Bonds8

About 5-methyl-N-[(4-methylsulfanylphenyl)methyl]hexan-1-amine

5-methyl-N-[(4-methylsulfanylphenyl)methyl]hexan-1-amine (PubChem CID 113287353) has the molecular formula C15H25NS and a molecular weight of 251.44 g/mol. Its IUPAC name is 5-methyl-N-[(4-methylsulfanylphenyl)methyl]hexan-1-amine.

Molecular Properties

Compound Name5-methyl-N-[(4-methylsulfanylphenyl)methyl]hexan-1-amine
PubChem CID113287353
Molecular FormulaC15H25NS
Molecular Weight251.44 g/mol
Exact Mass251.17
IUPAC Name5-methyl-N-[(4-methylsulfanylphenyl)methyl]hexan-1-amine
SMILESCSc1ccc(CNCCCCC(C)C)cc1
InChIInChI=1S/C15H25NS/c1-13(2)6-4-5-11-16-12-14-7-9-15(17-3)10-8-14/h7-10,13,16H,4-6,11-12H2,1-3H3
InChIKeyUQNUJOILCDZMLW-UHFFFAOYSA-N
XLogP4.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.44
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

5-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]hexan-1-amine
CID 115324925
5-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]hexan-1-amine
CID 115325146
N-[(4-cyclopropylphenyl)methyl]-7-methyloctan-1-amine
CID 79978978
4-[(5-methylhexylamino)methyl]benzamide
CID 79002955
2-fluoro-4-[(5-methylhexylamino)methyl]aniline
CID 113287600
4-methyl-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]pentan-1-amine
CID 166564774
N-[(3,5-dichlorophenyl)methyl]-5-methylhexan-1-amine
CID 113287343
N-methyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine
CID 115202135
N-benzyl-2-(4-methylsulfanylphenyl)ethanamine
CID 102197359
N-[(3,5-dimethylphenyl)methyl]-7-methyloctan-1-amine
CID 60689891
5-methyl-N-[(1-methylpyrrol-3-yl)methyl]hexan-1-amine
CID 115325132
4-[(4-propan-2-ylsulfanylphenyl)methylamino]butan-1-ol
CID 115217612

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(4-methylsulfanylphenyl)methyl]hexan-1-amine?
The IUPAC name of 5-methyl-N-[(4-methylsulfanylphenyl)methyl]hexan-1-amine (CID 113287353) is 5-methyl-N-[(4-methylsulfanylphenyl)methyl]hexan-1-amine.
What is the SMILES notation for 5-methyl-N-[(4-methylsulfanylphenyl)methyl]hexan-1-amine?
The canonical SMILES for 5-methyl-N-[(4-methylsulfanylphenyl)methyl]hexan-1-amine is CSc1ccc(CNCCCCC(C)C)cc1.
What is the InChIKey of 5-methyl-N-[(4-methylsulfanylphenyl)methyl]hexan-1-amine?
The InChIKey is UQNUJOILCDZMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NS/c1-13(2)6-4-5-11-16-12-14-7-9-15(17-3)10-8-14/h7-10,13,16H,4-6,11-12H2,1-3H3.
What are the key properties of 5-methyl-N-[(4-methylsulfanylphenyl)methyl]hexan-1-amine?
5-methyl-N-[(4-methylsulfanylphenyl)methyl]hexan-1-amine has a molecular weight of 251.44 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(4-methylsulfanylphenyl)methyl]hexan-1-amine is sourced from PubChem (CID 113287353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).