5-methylsulfanyl-N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine

C16H27NS — CID 114126756

IUPAC5-methylsulfanyl-N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine
SMILESCSCCCCCNCc1ccc(C(C)C)cc1
InChIInChI=1S/C16H27NS/c1-14(2)16-9-7-15(8-10-16)13-17-11-5-4-6-12-18-3/h7-10,14,17H,4-6,11-13H2,1-3H3
InChIKeyKWMYSOHQWRAGIO-UHFFFAOYSA-N
MW265.47 g/mol
LogP4.43
Rot. Bonds9

About 5-methylsulfanyl-N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine

5-methylsulfanyl-N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine (PubChem CID 114126756) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is 5-methylsulfanyl-N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine.

Molecular Properties

Compound Name5-methylsulfanyl-N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine
PubChem CID114126756
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC Name5-methylsulfanyl-N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine
SMILESCSCCCCCNCc1ccc(C(C)C)cc1
InChIInChI=1S/C16H27NS/c1-14(2)16-9-7-15(8-10-16)13-17-11-5-4-6-12-18-3/h7-10,14,17H,4-6,11-13H2,1-3H3
InChIKeyKWMYSOHQWRAGIO-UHFFFAOYSA-N
XLogP4.43
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 ≤ 54.43
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-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923086
[4-[(6-methylsulfanylhexylamino)methyl]phenyl]methanol
CID 114125587
4-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]butan-1-amine
CID 115639283
4-iodo-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine
CID 106844555
N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine;hydrochloride
CID 17331857
N'-[3-[(4-propan-2-ylphenyl)methylamino]propyl]butane-1,4-diamine
CID 58965144
5-methylsulfanyl-N-[(4-nitrophenyl)methyl]pentan-1-amine
CID 104923073
4-chloro-N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine
CID 106122009
N-[(4-chloro-3-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923213
2-fluoro-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 80695833
4-[(4-methylsulfanylbutylamino)methyl]benzamide
CID 113239088
N-[(4-butoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639330

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine?
The IUPAC name of 5-methylsulfanyl-N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine (CID 114126756) is 5-methylsulfanyl-N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine.
What is the SMILES notation for 5-methylsulfanyl-N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine?
The canonical SMILES for 5-methylsulfanyl-N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine is CSCCCCCNCc1ccc(C(C)C)cc1.
What is the InChIKey of 5-methylsulfanyl-N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine?
The InChIKey is KWMYSOHQWRAGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NS/c1-14(2)16-9-7-15(8-10-16)13-17-11-5-4-6-12-18-3/h7-10,14,17H,4-6,11-13H2,1-3H3.
What are the key properties of 5-methylsulfanyl-N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine?
5-methylsulfanyl-N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine has a molecular weight of 265.47 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine is sourced from PubChem (CID 114126756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).