N-(3-aminopropyl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide

C13H19BrN2OS — CID 119405211

IUPACN-(3-aminopropyl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide
SMILESCC(C)(Sc1ccc(Br)cc1)C(=O)NCCCN
InChIInChI=1S/C13H19BrN2OS/c1-13(2,12(17)16-9-3-8-15)18-11-6-4-10(14)5-7-11/h4-7H,3,8-9,15H2,1-2H3,(H,16,17)
InChIKeyKZHHNMNDUMXDLJ-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.78
Rot. Bonds6

About N-(3-aminopropyl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide

N-(3-aminopropyl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide (PubChem CID 119405211) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide
PubChem CID119405211
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC NameN-(3-aminopropyl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide
SMILESCC(C)(Sc1ccc(Br)cc1)C(=O)NCCCN
InChIInChI=1S/C13H19BrN2OS/c1-13(2,12(17)16-9-3-8-15)18-11-6-4-10(14)5-7-11/h4-7H,3,8-9,15H2,1-2H3,(H,16,17)
InChIKeyKZHHNMNDUMXDLJ-UHFFFAOYSA-N
XLogP2.78
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.78
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-(3-aminopropyl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide;hydrochloride
CID 119405210
2-(4-chlorophenyl)sulfanyl-N-[2-(4-chlorophenyl)sulfanylethyl]-2-methylpropanamide
CID 123451427
2-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methylpropanamide
CID 120948255
(4-bromophenyl) N-(3-aminopropyl)carbamate
CID 116819177
N-(3-aminopropyl)-2-ethyl-2-methylbutanamide
CID 88552246
N-(4-aminobutyl)-2,2-dimethylbutanamide
CID 62677618
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide;hydrochloride
CID 119455541
N-(3-aminopropyl)-2,5-dibromobenzamide
CID 114368344
N-(2-aminoethyl)-4-(4-bromophenyl)sulfanylbutanamide
CID 119383261
N-[3-(3-aminopropylamino)-3-oxopropyl]-4-bromobenzamide;hydrochloride
CID 119408124
N-(3-aminopropyl)-2-(2-fluorophenyl)-2-methylpropanamide;hydrochloride
CID 119406829
N-[2-(4-bromophenyl)ethyl]-2,2-dimethylpropanamide
CID 4271588

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide?
The IUPAC name of N-(3-aminopropyl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide (CID 119405211) is N-(3-aminopropyl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide.
What is the SMILES notation for N-(3-aminopropyl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide?
The canonical SMILES for N-(3-aminopropyl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide is CC(C)(Sc1ccc(Br)cc1)C(=O)NCCCN.
What is the InChIKey of N-(3-aminopropyl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide?
The InChIKey is KZHHNMNDUMXDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-13(2,12(17)16-9-3-8-15)18-11-6-4-10(14)5-7-11/h4-7H,3,8-9,15H2,1-2H3,(H,16,17).
What are the key properties of N-(3-aminopropyl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide?
N-(3-aminopropyl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide has a molecular weight of 331.28 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide is sourced from PubChem (CID 119405211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).