N-butylsulfanyl-2-(3,5-dimethoxyphenyl)ethanamine

C14H23NO2S — CID 175843537

IUPACN-butylsulfanyl-2-(3,5-dimethoxyphenyl)ethanamine
SMILESCCCCSNCCc1cc(OC)cc(OC)c1
InChIInChI=1S/C14H23NO2S/c1-4-5-8-18-15-7-6-12-9-13(16-2)11-14(10-12)17-3/h9-11,15H,4-8H2,1-3H3
InChIKeyVHJXLVJCQRIVAL-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.28
Rot. Bonds9

About N-butylsulfanyl-2-(3,5-dimethoxyphenyl)ethanamine

N-butylsulfanyl-2-(3,5-dimethoxyphenyl)ethanamine (PubChem CID 175843537) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is N-butylsulfanyl-2-(3,5-dimethoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-butylsulfanyl-2-(3,5-dimethoxyphenyl)ethanamine
PubChem CID175843537
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC NameN-butylsulfanyl-2-(3,5-dimethoxyphenyl)ethanamine
SMILESCCCCSNCCc1cc(OC)cc(OC)c1
InChIInChI=1S/C14H23NO2S/c1-4-5-8-18-15-7-6-12-9-13(16-2)11-14(10-12)17-3/h9-11,15H,4-8H2,1-3H3
InChIKeyVHJXLVJCQRIVAL-UHFFFAOYSA-N
XLogP3.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3,5-dimethoxybenzene
CID 524875
N-[2-(3,5-dimethoxyphenyl)ethyl]propan-1-amine
CID 64865776
1,3-dimethoxy-5-pentylbenzene;5-pentylbenzene-1,3-diol
CID 162222442
1-[2-(3,5-dimethoxyphenyl)ethyl]-3,5-dimethoxybenzene
CID 4670736
1,3-dimethoxy-5-(5,5,5-trideuteriopentyl)benzene
CID 11769782
3,5-dimethoxy-N-pentylaniline
CID 28575532
3-butyl-5-methoxyphenol
CID 12836529
N-[2-(3,5-dimethoxyphenyl)ethyl]-2-methylpropan-1-amine
CID 64867284
1-(2-bromoethyl)-3,5-dimethoxybenzene
CID 12560827
2-(3,5-dimethoxyphenoxy)-N-pentylacetamide
CID 112978560
3-methoxy-5-(pentylsulfanylmethyl)aniline
CID 107748583
N-[2-(4-methoxyphenyl)ethyl]heptan-1-amine
CID 43089137

Frequently Asked Questions

What is the IUPAC name of N-butylsulfanyl-2-(3,5-dimethoxyphenyl)ethanamine?
The IUPAC name of N-butylsulfanyl-2-(3,5-dimethoxyphenyl)ethanamine (CID 175843537) is N-butylsulfanyl-2-(3,5-dimethoxyphenyl)ethanamine.
What is the SMILES notation for N-butylsulfanyl-2-(3,5-dimethoxyphenyl)ethanamine?
The canonical SMILES for N-butylsulfanyl-2-(3,5-dimethoxyphenyl)ethanamine is CCCCSNCCc1cc(OC)cc(OC)c1.
What is the InChIKey of N-butylsulfanyl-2-(3,5-dimethoxyphenyl)ethanamine?
The InChIKey is VHJXLVJCQRIVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-4-5-8-18-15-7-6-12-9-13(16-2)11-14(10-12)17-3/h9-11,15H,4-8H2,1-3H3.
What are the key properties of N-butylsulfanyl-2-(3,5-dimethoxyphenyl)ethanamine?
N-butylsulfanyl-2-(3,5-dimethoxyphenyl)ethanamine has a molecular weight of 269.41 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylsulfanyl-2-(3,5-dimethoxyphenyl)ethanamine is sourced from PubChem (CID 175843537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).