4-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]butan-1-amine

C15H25NOS — CID 115639283

IUPAC4-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]butan-1-amine
SMILESCSCCCCNCc1ccc(OC(C)C)cc1
InChIInChI=1S/C15H25NOS/c1-13(2)17-15-8-6-14(7-9-15)12-16-10-4-5-11-18-3/h6-9,13,16H,4-5,10-12H2,1-3H3
InChIKeyDSLITECAHKHLAY-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.71
Rot. Bonds9

About 4-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]butan-1-amine

4-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]butan-1-amine (PubChem CID 115639283) has the molecular formula C15H25NOS and a molecular weight of 267.44 g/mol. Its IUPAC name is 4-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name4-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]butan-1-amine
PubChem CID115639283
Molecular FormulaC15H25NOS
Molecular Weight267.44 g/mol
Exact Mass267.17
IUPAC Name4-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]butan-1-amine
SMILESCSCCCCNCc1ccc(OC(C)C)cc1
InChIInChI=1S/C15H25NOS/c1-13(2)17-15-8-6-14(7-9-15)12-16-10-4-5-11-18-3/h6-9,13,16H,4-5,10-12H2,1-3H3
InChIKeyDSLITECAHKHLAY-UHFFFAOYSA-N
XLogP3.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
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-(4-methylsulfanylbutyl)-4-propan-2-yloxyaniline
CID 103087329
N-[(4-butoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639330
5-methylsulfanyl-N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine
CID 114126756
N-[(4-propan-2-yloxyphenyl)methyl]hex-5-yn-1-amine
CID 113256054
3-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 54904729
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-2-amine
CID 115640046
N-(2-methoxyethyl)-N'-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine
CID 54810062
4-[2-[(4-propan-2-yloxyphenyl)methylamino]ethyl]phenol
CID 61236557
2-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 54932029
N'-phenyl-N-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine
CID 54806264

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]butan-1-amine?
The IUPAC name of 4-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]butan-1-amine (CID 115639283) is 4-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]butan-1-amine.
What is the SMILES notation for 4-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]butan-1-amine?
The canonical SMILES for 4-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]butan-1-amine is CSCCCCNCc1ccc(OC(C)C)cc1.
What is the InChIKey of 4-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]butan-1-amine?
The InChIKey is DSLITECAHKHLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NOS/c1-13(2)17-15-8-6-14(7-9-15)12-16-10-4-5-11-18-3/h6-9,13,16H,4-5,10-12H2,1-3H3.
What are the key properties of 4-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]butan-1-amine?
4-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]butan-1-amine has a molecular weight of 267.44 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]butan-1-amine is sourced from PubChem (CID 115639283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).