5-bromo-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline

C13H19BrN2S — CID 54961067

IUPAC5-bromo-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline
SMILESNc1cc(Br)ccc1SCCCN1CCCC1
InChIInChI=1S/C13H19BrN2S/c14-11-4-5-13(12(15)10-11)17-9-3-8-16-6-1-2-7-16/h4-5,10H,1-3,6-9,15H2
InChIKeyMSFBFMIRZLTKMQ-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.61
Rot. Bonds5

About 5-bromo-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline

5-bromo-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline (PubChem CID 54961067) has the molecular formula C13H19BrN2S and a molecular weight of 315.28 g/mol. Its IUPAC name is 5-bromo-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline.

Molecular Properties

Compound Name5-bromo-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline
PubChem CID54961067
Molecular FormulaC13H19BrN2S
Molecular Weight315.28 g/mol
Exact Mass314.05
IUPAC Name5-bromo-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline
SMILESNc1cc(Br)ccc1SCCCN1CCCC1
InChIInChI=1S/C13H19BrN2S/c14-11-4-5-13(12(15)10-11)17-9-3-8-16-6-1-2-7-16/h4-5,10H,1-3,6-9,15H2
InChIKeyMSFBFMIRZLTKMQ-UHFFFAOYSA-N
XLogP3.61
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-fluoro-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline
CID 54961016
5-bromo-2-(3-chloropropylsulfanyl)aniline
CID 22735760
5-bromo-2-(3-chloropropylsulfanyl)aniline;hydrochloride
CID 69183094
5-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]aniline
CID 43305678
5-bromo-2-octylsulfanylaniline
CID 43306029
5-bromo-2-decylsulfanylaniline
CID 55222801
2-(2-amino-4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone
CID 43306100
5-(2-amino-4-bromophenyl)sulfanylpentanoic acid
CID 61317426
4-bromo-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine
CID 62642302
5-bromo-2-prop-2-ynylsulfanylaniline
CID 43306186
5-bromo-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline
CID 65161086
5-bromo-2-(3-methylbut-3-enylsulfanyl)aniline
CID 114472724

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline?
The IUPAC name of 5-bromo-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline (CID 54961067) is 5-bromo-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline.
What is the SMILES notation for 5-bromo-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline?
The canonical SMILES for 5-bromo-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline is Nc1cc(Br)ccc1SCCCN1CCCC1.
What is the InChIKey of 5-bromo-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline?
The InChIKey is MSFBFMIRZLTKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2S/c14-11-4-5-13(12(15)10-11)17-9-3-8-16-6-1-2-7-16/h4-5,10H,1-3,6-9,15H2.
What are the key properties of 5-bromo-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline?
5-bromo-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline has a molecular weight of 315.28 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline is sourced from PubChem (CID 54961067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).