N-(2-aminoethyl)-4-(4-bromophenyl)sulfanylbutanamide

C12H17BrN2OS — CID 119383261

IUPACN-(2-aminoethyl)-4-(4-bromophenyl)sulfanylbutanamide
SMILESNCCNC(=O)CCCSc1ccc(Br)cc1
InChIInChI=1S/C12H17BrN2OS/c13-10-3-5-11(6-4-10)17-9-1-2-12(16)15-8-7-14/h3-6H,1-2,7-9,14H2,(H,15,16)
InChIKeyLCCFKMPPLIHFSJ-UHFFFAOYSA-N
MW317.25 g/mol
LogP2.40
Rot. Bonds7

About N-(2-aminoethyl)-4-(4-bromophenyl)sulfanylbutanamide

N-(2-aminoethyl)-4-(4-bromophenyl)sulfanylbutanamide (PubChem CID 119383261) has the molecular formula C12H17BrN2OS and a molecular weight of 317.25 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-(4-bromophenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-(4-bromophenyl)sulfanylbutanamide
PubChem CID119383261
Molecular FormulaC12H17BrN2OS
Molecular Weight317.25 g/mol
Exact Mass316.02
IUPAC NameN-(2-aminoethyl)-4-(4-bromophenyl)sulfanylbutanamide
SMILESNCCNC(=O)CCCSc1ccc(Br)cc1
InChIInChI=1S/C12H17BrN2OS/c13-10-3-5-11(6-4-10)17-9-1-2-12(16)15-8-7-14/h3-6H,1-2,7-9,14H2,(H,15,16)
InChIKeyLCCFKMPPLIHFSJ-UHFFFAOYSA-N
XLogP2.40
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 52.40
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-aminobutyl)-4-(4-bromophenyl)sulfanylbutanamide
CID 119496503
4-(4-bromophenyl)sulfanyl-N-[2-(ethylamino)ethyl]butanamide
CID 119506311
3-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide
CID 110902902
N-[(2S)-1-aminopropan-2-yl]-4-(4-bromophenyl)sulfanylbutanamide
CID 120507567
4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide
CID 43388979
N-(2-aminoethyl)-3-(4-fluorophenyl)sulfanylpropanamide;hydrochloride
CID 119384723
N'-[2-(4-bromophenyl)sulfanylethyl]ethane-1,2-diamine;dihydrochloride
CID 69273866
N-(2-aminoethyl)-4-(4-bromophenyl)sulfinylbutanamide
CID 119385098
4-(4-chlorophenyl)sulfanyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride
CID 119500449
4-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]butanamide
CID 112759806
4-(4-bromophenyl)sulfanyl-N-(piperidin-3-ylmethyl)butanamide;hydrochloride
CID 119461530
3-(4-bromophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]propanamide
CID 18369006

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-(4-bromophenyl)sulfanylbutanamide?
The IUPAC name of N-(2-aminoethyl)-4-(4-bromophenyl)sulfanylbutanamide (CID 119383261) is N-(2-aminoethyl)-4-(4-bromophenyl)sulfanylbutanamide.
What is the SMILES notation for N-(2-aminoethyl)-4-(4-bromophenyl)sulfanylbutanamide?
The canonical SMILES for N-(2-aminoethyl)-4-(4-bromophenyl)sulfanylbutanamide is NCCNC(=O)CCCSc1ccc(Br)cc1.
What is the InChIKey of N-(2-aminoethyl)-4-(4-bromophenyl)sulfanylbutanamide?
The InChIKey is LCCFKMPPLIHFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS/c13-10-3-5-11(6-4-10)17-9-1-2-12(16)15-8-7-14/h3-6H,1-2,7-9,14H2,(H,15,16).
What are the key properties of N-(2-aminoethyl)-4-(4-bromophenyl)sulfanylbutanamide?
N-(2-aminoethyl)-4-(4-bromophenyl)sulfanylbutanamide has a molecular weight of 317.25 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-(4-bromophenyl)sulfanylbutanamide is sourced from PubChem (CID 119383261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).