N-[4-(2-bromophenyl)sulfanylbutyl]-2-(methylamino)acetamide;hydrochloride

C13H20BrClN2OS — CID 119781019

IUPACN-[4-(2-bromophenyl)sulfanylbutyl]-2-(methylamino)acetamide;hydrochloride
SMILESCNCC(=O)NCCCCSc1ccccc1Br.Cl
InChIInChI=1S/C13H19BrN2OS.ClH/c1-15-10-13(17)16-8-4-5-9-18-12-7-3-2-6-11(12)14;/h2-3,6-7,15H,4-5,8-10H2,1H3,(H,16,17);1H
InChIKeyABDZIYWRKVMUPR-UHFFFAOYSA-N
MW367.74 g/mol
LogP3.08
Rot. Bonds8

About N-[4-(2-bromophenyl)sulfanylbutyl]-2-(methylamino)acetamide;hydrochloride

N-[4-(2-bromophenyl)sulfanylbutyl]-2-(methylamino)acetamide;hydrochloride (PubChem CID 119781019) has the molecular formula C13H20BrClN2OS and a molecular weight of 367.74 g/mol. Its IUPAC name is N-[4-(2-bromophenyl)sulfanylbutyl]-2-(methylamino)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(2-bromophenyl)sulfanylbutyl]-2-(methylamino)acetamide;hydrochloride
PubChem CID119781019
Molecular FormulaC13H20BrClN2OS
Molecular Weight367.74 g/mol
Exact Mass366.02
IUPAC NameN-[4-(2-bromophenyl)sulfanylbutyl]-2-(methylamino)acetamide;hydrochloride
SMILESCNCC(=O)NCCCCSc1ccccc1Br.Cl
InChIInChI=1S/C13H19BrN2OS.ClH/c1-15-10-13(17)16-8-4-5-9-18-12-7-3-2-6-11(12)14;/h2-3,6-7,15H,4-5,8-10H2,1H3,(H,16,17);1H
InChIKeyABDZIYWRKVMUPR-UHFFFAOYSA-N
XLogP3.08
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.74
LogP ≤ 53.08
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

N-[2-[4-(2-bromophenyl)sulfanylbutylamino]-2-oxoethyl]-2-methylbutanamide
CID 86958637
4-(2-bromophenyl)sulfanyl-N-methylbutan-1-amine
CID 62577188
N-[4-(2-bromophenyl)sulfanylbutyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119781029
N-[4-(2-bromophenyl)sulfanylbutyl]-N'-(1,3-thiazol-2-yl)butanediamide
CID 86958636
2-(methylamino)-N-[4-[[2-(methylamino)acetyl]amino]butyl]acetamide
CID 177413313
N-[4-(2-bromophenyl)sulfanylbutyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111414899
1-bromo-2-pentylsulfanylbenzene
CID 91658468
N-(3,3-diphenylpropyl)-2-(methylamino)acetamide;hydrochloride
CID 119675915
3-(2-bromophenyl)sulfanyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]propanamide
CID 49394136
N-[4-(2-bromophenyl)sulfanylbutyl]piperidine-3-carboxamide
CID 119322135
2-(methylamino)-N-[3-(1-phenylethoxy)propyl]acetamide;hydrochloride
CID 119693834
N-(2-amino-2-methylpropyl)-3-(2-bromophenyl)sulfanylpropanamide;hydrochloride
CID 119627225

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromophenyl)sulfanylbutyl]-2-(methylamino)acetamide;hydrochloride?
The IUPAC name of N-[4-(2-bromophenyl)sulfanylbutyl]-2-(methylamino)acetamide;hydrochloride (CID 119781019) is N-[4-(2-bromophenyl)sulfanylbutyl]-2-(methylamino)acetamide;hydrochloride.
What is the SMILES notation for N-[4-(2-bromophenyl)sulfanylbutyl]-2-(methylamino)acetamide;hydrochloride?
The canonical SMILES for N-[4-(2-bromophenyl)sulfanylbutyl]-2-(methylamino)acetamide;hydrochloride is CNCC(=O)NCCCCSc1ccccc1Br.Cl.
What is the InChIKey of N-[4-(2-bromophenyl)sulfanylbutyl]-2-(methylamino)acetamide;hydrochloride?
The InChIKey is ABDZIYWRKVMUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS.ClH/c1-15-10-13(17)16-8-4-5-9-18-12-7-3-2-6-11(12)14;/h2-3,6-7,15H,4-5,8-10H2,1H3,(H,16,17);1H.
What are the key properties of N-[4-(2-bromophenyl)sulfanylbutyl]-2-(methylamino)acetamide;hydrochloride?
N-[4-(2-bromophenyl)sulfanylbutyl]-2-(methylamino)acetamide;hydrochloride has a molecular weight of 367.74 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromophenyl)sulfanylbutyl]-2-(methylamino)acetamide;hydrochloride is sourced from PubChem (CID 119781019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).