2-[[2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methyl]-5-(5-bromopentoxy)-4-methoxyaniline

C22H37BrN2O2S2 — CID 88920916

IUPAC2-[[2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methyl]-5-(5-bromopentoxy)-4-methoxyaniline
SMILESCCSC(SCC)C1CCCN1Cc1cc(OC)c(OCCCCCBr)cc1N
InChIInChI=1S/C22H37BrN2O2S2/c1-4-28-22(29-5-2)19-10-9-12-25(19)16-17-14-20(26-3)21(15-18(17)24)27-13-8-6-7-11-23/h14-15,19,22H,4-13,16,24H2,1-3H3
InChIKeyFMYBPGWLAZYKLK-UHFFFAOYSA-N
MW505.59 g/mol
LogP6.02
Rot. Bonds14

About 2-[[2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methyl]-5-(5-bromopentoxy)-4-methoxyaniline

2-[[2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methyl]-5-(5-bromopentoxy)-4-methoxyaniline (PubChem CID 88920916) has the molecular formula C22H37BrN2O2S2 and a molecular weight of 505.59 g/mol. Its IUPAC name is 2-[[2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methyl]-5-(5-bromopentoxy)-4-methoxyaniline.

Molecular Properties

Compound Name2-[[2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methyl]-5-(5-bromopentoxy)-4-methoxyaniline
PubChem CID88920916
Molecular FormulaC22H37BrN2O2S2
Molecular Weight505.59 g/mol
Exact Mass504.15
IUPAC Name2-[[2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methyl]-5-(5-bromopentoxy)-4-methoxyaniline
SMILESCCSC(SCC)C1CCCN1Cc1cc(OC)c(OCCCCCBr)cc1N
InChIInChI=1S/C22H37BrN2O2S2/c1-4-28-22(29-5-2)19-10-9-12-25(19)16-17-14-20(26-3)21(15-18(17)24)27-13-8-6-7-11-23/h14-15,19,22H,4-13,16,24H2,1-3H3
InChIKeyFMYBPGWLAZYKLK-UHFFFAOYSA-N
XLogP6.02
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methyl]-5-(5-bromopentoxy)-4-methoxyaniline?
The IUPAC name of 2-[[2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methyl]-5-(5-bromopentoxy)-4-methoxyaniline (CID 88920916) is 2-[[2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methyl]-5-(5-bromopentoxy)-4-methoxyaniline.
What is the SMILES notation for 2-[[2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methyl]-5-(5-bromopentoxy)-4-methoxyaniline?
The canonical SMILES for 2-[[2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methyl]-5-(5-bromopentoxy)-4-methoxyaniline is CCSC(SCC)C1CCCN1Cc1cc(OC)c(OCCCCCBr)cc1N.
What is the InChIKey of 2-[[2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methyl]-5-(5-bromopentoxy)-4-methoxyaniline?
The InChIKey is FMYBPGWLAZYKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37BrN2O2S2/c1-4-28-22(29-5-2)19-10-9-12-25(19)16-17-14-20(26-3)21(15-18(17)24)27-13-8-6-7-11-23/h14-15,19,22H,4-13,16,24H2,1-3H3.
What are the key properties of 2-[[2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methyl]-5-(5-bromopentoxy)-4-methoxyaniline?
2-[[2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methyl]-5-(5-bromopentoxy)-4-methoxyaniline has a molecular weight of 505.59 g/mol, XLogP of 6.02, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]methyl]-5-(5-bromopentoxy)-4-methoxyaniline is sourced from PubChem (CID 88920916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).