N-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine

C14H23NS — CID 104923086

IUPACN-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine
SMILESCSCCCCCNCc1ccc(C)cc1
InChIInChI=1S/C14H23NS/c1-13-6-8-14(9-7-13)12-15-10-4-3-5-11-16-2/h6-9,15H,3-5,10-12H2,1-2H3
InChIKeyXHKYYQAXRAOCBU-UHFFFAOYSA-N
MW237.41 g/mol
LogP3.62
Rot. Bonds8

About N-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine

N-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine (PubChem CID 104923086) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine
PubChem CID104923086
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC NameN-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine
SMILESCSCCCCCNCc1ccc(C)cc1
InChIInChI=1S/C14H23NS/c1-13-6-8-14(9-7-13)12-15-10-4-3-5-11-16-2/h6-9,15H,3-5,10-12H2,1-2H3
InChIKeyXHKYYQAXRAOCBU-UHFFFAOYSA-N
XLogP3.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 53.62
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

[4-[(6-methylsulfanylhexylamino)methyl]phenyl]methanol
CID 114125587
5-methylsulfanyl-N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine
CID 114126756
N-[(2,5-dimethylphenyl)methyl]-6-methylsulfanylhexan-1-amine
CID 114124881
N-[(4-methylphenyl)methyl]octan-1-amine;hydrochloride
CID 17331169
6-iodo-N-[(4-methylphenyl)methyl]hexan-1-amine
CID 107844979
5-methylsulfanyl-N-[(4-nitrophenyl)methyl]pentan-1-amine
CID 104923073
N-[(4-bromo-3-methylphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115668237
4-[(4-methylsulfanylbutylamino)methyl]benzamide
CID 113239088
4-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]butan-1-amine
CID 115639283
N-[(4-butoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639330
4-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
CID 115978612
N-[(5-methyl-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine
CID 102881076

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine?
The IUPAC name of N-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine (CID 104923086) is N-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine?
The canonical SMILES for N-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine is CSCCCCCNCc1ccc(C)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine?
The InChIKey is XHKYYQAXRAOCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NS/c1-13-6-8-14(9-7-13)12-15-10-4-3-5-11-16-2/h6-9,15H,3-5,10-12H2,1-2H3.
What are the key properties of N-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine?
N-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine has a molecular weight of 237.41 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine is sourced from PubChem (CID 104923086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).