4-methylsulfanyl-N-[(3-propoxyphenyl)methyl]butan-1-amine

C15H25NOS — CID 115639219

IUPAC4-methylsulfanyl-N-[(3-propoxyphenyl)methyl]butan-1-amine
SMILESCCCOc1cccc(CNCCCCSC)c1
InChIInChI=1S/C15H25NOS/c1-3-10-17-15-8-6-7-14(12-15)13-16-9-4-5-11-18-2/h6-8,12,16H,3-5,9-11,13H2,1-2H3
InChIKeyASACQPQCSHJEDL-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.71
Rot. Bonds10

About 4-methylsulfanyl-N-[(3-propoxyphenyl)methyl]butan-1-amine

4-methylsulfanyl-N-[(3-propoxyphenyl)methyl]butan-1-amine (PubChem CID 115639219) has the molecular formula C15H25NOS and a molecular weight of 267.44 g/mol. Its IUPAC name is 4-methylsulfanyl-N-[(3-propoxyphenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name4-methylsulfanyl-N-[(3-propoxyphenyl)methyl]butan-1-amine
PubChem CID115639219
Molecular FormulaC15H25NOS
Molecular Weight267.44 g/mol
Exact Mass267.17
IUPAC Name4-methylsulfanyl-N-[(3-propoxyphenyl)methyl]butan-1-amine
SMILESCCCOc1cccc(CNCCCCSC)c1
InChIInChI=1S/C15H25NOS/c1-3-10-17-15-8-6-7-14(12-15)13-16-9-4-5-11-18-2/h6-8,12,16H,3-5,9-11,13H2,1-2H3
InChIKeyASACQPQCSHJEDL-UHFFFAOYSA-N
XLogP3.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-pentoxyphenyl)methyl]hexadecan-1-amine
CID 54847860
N-[(4-butoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639330
N-[(3-ethoxyphenyl)methyl]pentan-1-amine
CID 4717531
N-[(3-ethoxyphenyl)methyl]heptan-1-amine
CID 4717571
N-[(3-propoxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 60957364
1-[(3-butoxyphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627161
3-[(4-methylsulfanylbutylamino)methyl]phenol
CID 115639371
N-[(3-butoxyphenyl)methyl]ethanamine
CID 43278316
N-[[3-(3-methylsulfanylpropoxy)phenyl]methyl]propan-2-amine
CID 113473285
N-[2-[(3-propoxyphenyl)methylamino]ethyl]acetamide
CID 54893746
methyl 3-[(3-propoxyphenyl)methylamino]propanoate
CID 54901654
2-[(3-propoxyphenyl)methylamino]ethyl propanoate
CID 82532842

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-[(3-propoxyphenyl)methyl]butan-1-amine?
The IUPAC name of 4-methylsulfanyl-N-[(3-propoxyphenyl)methyl]butan-1-amine (CID 115639219) is 4-methylsulfanyl-N-[(3-propoxyphenyl)methyl]butan-1-amine.
What is the SMILES notation for 4-methylsulfanyl-N-[(3-propoxyphenyl)methyl]butan-1-amine?
The canonical SMILES for 4-methylsulfanyl-N-[(3-propoxyphenyl)methyl]butan-1-amine is CCCOc1cccc(CNCCCCSC)c1.
What is the InChIKey of 4-methylsulfanyl-N-[(3-propoxyphenyl)methyl]butan-1-amine?
The InChIKey is ASACQPQCSHJEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NOS/c1-3-10-17-15-8-6-7-14(12-15)13-16-9-4-5-11-18-2/h6-8,12,16H,3-5,9-11,13H2,1-2H3.
What are the key properties of 4-methylsulfanyl-N-[(3-propoxyphenyl)methyl]butan-1-amine?
4-methylsulfanyl-N-[(3-propoxyphenyl)methyl]butan-1-amine has a molecular weight of 267.44 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-[(3-propoxyphenyl)methyl]butan-1-amine is sourced from PubChem (CID 115639219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).