4-[3-(ethylaminomethyl)phenyl]sulfanyl-N-methylbutanamide

C14H22N2OS — CID 66349601

IUPAC4-[3-(ethylaminomethyl)phenyl]sulfanyl-N-methylbutanamide
SMILESCCNCc1cccc(SCCCC(=O)NC)c1
InChIInChI=1S/C14H22N2OS/c1-3-16-11-12-6-4-7-13(10-12)18-9-5-8-14(17)15-2/h4,6-7,10,16H,3,5,8-9,11H2,1-2H3,(H,15,17)
InChIKeyAXIKVOBHHQELPU-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.41
Rot. Bonds8

About 4-[3-(ethylaminomethyl)phenyl]sulfanyl-N-methylbutanamide

4-[3-(ethylaminomethyl)phenyl]sulfanyl-N-methylbutanamide (PubChem CID 66349601) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 4-[3-(ethylaminomethyl)phenyl]sulfanyl-N-methylbutanamide.

Molecular Properties

Compound Name4-[3-(ethylaminomethyl)phenyl]sulfanyl-N-methylbutanamide
PubChem CID66349601
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name4-[3-(ethylaminomethyl)phenyl]sulfanyl-N-methylbutanamide
SMILESCCNCc1cccc(SCCCC(=O)NC)c1
InChIInChI=1S/C14H22N2OS/c1-3-16-11-12-6-4-7-13(10-12)18-9-5-8-14(17)15-2/h4,6-7,10,16H,3,5,8-9,11H2,1-2H3,(H,15,17)
InChIKeyAXIKVOBHHQELPU-UHFFFAOYSA-N
XLogP2.41
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(hydroxymethyl)phenyl]sulfanyl-N-methylbutanamide
CID 66349537
N-[(3-pentylsulfanylphenyl)methyl]ethanamine
CID 66348037
N-[(3-propylsulfanylphenyl)methyl]ethanamine
CID 66347645
5-[3-(ethylaminomethyl)phenyl]sulfanylpentan-1-ol
CID 66348613
4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-N-methylbutanamide
CID 64663796
2-[3-(ethylaminomethyl)phenyl]sulfanyl-N,N-dimethylethanamine
CID 66349608
3-[3-(ethylaminomethyl)phenoxy]-N-methylpropanamide
CID 62324546
2-[3-(ethylaminomethyl)phenyl]sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 66347840
N-[(3-pent-3-ynylsulfanylphenyl)methyl]ethanamine
CID 104811494
N-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]ethanamine
CID 112591913
4-[3-(propylaminomethyl)phenyl]sulfanylbutan-1-ol
CID 66347276
4-[2-bromo-4-(ethylaminomethyl)phenoxy]-N-methylbutanamide
CID 63891379

Frequently Asked Questions

What is the IUPAC name of 4-[3-(ethylaminomethyl)phenyl]sulfanyl-N-methylbutanamide?
The IUPAC name of 4-[3-(ethylaminomethyl)phenyl]sulfanyl-N-methylbutanamide (CID 66349601) is 4-[3-(ethylaminomethyl)phenyl]sulfanyl-N-methylbutanamide.
What is the SMILES notation for 4-[3-(ethylaminomethyl)phenyl]sulfanyl-N-methylbutanamide?
The canonical SMILES for 4-[3-(ethylaminomethyl)phenyl]sulfanyl-N-methylbutanamide is CCNCc1cccc(SCCCC(=O)NC)c1.
What is the InChIKey of 4-[3-(ethylaminomethyl)phenyl]sulfanyl-N-methylbutanamide?
The InChIKey is AXIKVOBHHQELPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-3-16-11-12-6-4-7-13(10-12)18-9-5-8-14(17)15-2/h4,6-7,10,16H,3,5,8-9,11H2,1-2H3,(H,15,17).
What are the key properties of 4-[3-(ethylaminomethyl)phenyl]sulfanyl-N-methylbutanamide?
4-[3-(ethylaminomethyl)phenyl]sulfanyl-N-methylbutanamide has a molecular weight of 266.41 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(ethylaminomethyl)phenyl]sulfanyl-N-methylbutanamide is sourced from PubChem (CID 66349601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).