4-(4-amino-2-methoxyphenyl)sulfanyl-N,N-dimethylbutanamide

C13H20N2O2S — CID 79830452

IUPAC4-(4-amino-2-methoxyphenyl)sulfanyl-N,N-dimethylbutanamide
SMILESCOc1cc(N)ccc1SCCCC(=O)N(C)C
InChIInChI=1S/C13H20N2O2S/c1-15(2)13(16)5-4-8-18-12-7-6-10(14)9-11(12)17-3/h6-7,9H,4-5,8,14H2,1-3H3
InChIKeyXGCPWGZNDDKJBX-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.24
Rot. Bonds6

About 4-(4-amino-2-methoxyphenyl)sulfanyl-N,N-dimethylbutanamide

4-(4-amino-2-methoxyphenyl)sulfanyl-N,N-dimethylbutanamide (PubChem CID 79830452) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-(4-amino-2-methoxyphenyl)sulfanyl-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-(4-amino-2-methoxyphenyl)sulfanyl-N,N-dimethylbutanamide
PubChem CID79830452
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name4-(4-amino-2-methoxyphenyl)sulfanyl-N,N-dimethylbutanamide
SMILESCOc1cc(N)ccc1SCCCC(=O)N(C)C
InChIInChI=1S/C13H20N2O2S/c1-15(2)13(16)5-4-8-18-12-7-6-10(14)9-11(12)17-3/h6-7,9H,4-5,8,14H2,1-3H3
InChIKeyXGCPWGZNDDKJBX-UHFFFAOYSA-N
XLogP2.24
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-2-fluorophenyl)sulfanyl-N,N-dimethylpropanamide
CID 60962249
4-decylsulfanyl-3-methoxyaniline
CID 79829813
4-hexylsulfanyl-3-methoxyaniline
CID 79830446
3-methoxy-4-(2-methoxyethylsulfanyl)aniline
CID 79822502
4-(2-fluoroethylsulfanyl)-3-methoxyaniline
CID 80694260
3-(4-amino-2-methoxyphenyl)sulfanyl-2-methylpropanamide
CID 79829901
propan-2-yl 2-(4-amino-2-methoxyphenyl)sulfanylacetate
CID 79823041
2-(4-amino-2-methoxyphenyl)sulfanyl-N-cyclopropyl-N-ethylacetamide
CID 79822776
3-methoxy-4-(2-propoxyethylsulfanyl)aniline
CID 106453405
2-[2-[(4-amino-2-methoxyphenyl)sulfanylmethyl]phenyl]acetic acid
CID 115461036
4-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methoxyaniline
CID 79830533
1-[2-(4-amino-2-methoxyphenyl)sulfanylethyl]pyrrolidine-2,5-dione
CID 79823482

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-methoxyphenyl)sulfanyl-N,N-dimethylbutanamide?
The IUPAC name of 4-(4-amino-2-methoxyphenyl)sulfanyl-N,N-dimethylbutanamide (CID 79830452) is 4-(4-amino-2-methoxyphenyl)sulfanyl-N,N-dimethylbutanamide.
What is the SMILES notation for 4-(4-amino-2-methoxyphenyl)sulfanyl-N,N-dimethylbutanamide?
The canonical SMILES for 4-(4-amino-2-methoxyphenyl)sulfanyl-N,N-dimethylbutanamide is COc1cc(N)ccc1SCCCC(=O)N(C)C.
What is the InChIKey of 4-(4-amino-2-methoxyphenyl)sulfanyl-N,N-dimethylbutanamide?
The InChIKey is XGCPWGZNDDKJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-15(2)13(16)5-4-8-18-12-7-6-10(14)9-11(12)17-3/h6-7,9H,4-5,8,14H2,1-3H3.
What are the key properties of 4-(4-amino-2-methoxyphenyl)sulfanyl-N,N-dimethylbutanamide?
4-(4-amino-2-methoxyphenyl)sulfanyl-N,N-dimethylbutanamide has a molecular weight of 268.38 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-methoxyphenyl)sulfanyl-N,N-dimethylbutanamide is sourced from PubChem (CID 79830452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).