N-(2-bromoethyl)-3-phenylsulfanylpropan-1-amine

C11H16BrNS — CID 91622723

IUPACN-(2-bromoethyl)-3-phenylsulfanylpropan-1-amine
SMILESBrCCNCCCSc1ccccc1
InChIInChI=1S/C11H16BrNS/c12-7-9-13-8-4-10-14-11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10H2
InChIKeyQGUDYTFHLWQXFH-UHFFFAOYSA-N
MW274.23 g/mol
LogP3.15
Rot. Bonds7

About N-(2-bromoethyl)-3-phenylsulfanylpropan-1-amine

N-(2-bromoethyl)-3-phenylsulfanylpropan-1-amine (PubChem CID 91622723) has the molecular formula C11H16BrNS and a molecular weight of 274.23 g/mol. Its IUPAC name is N-(2-bromoethyl)-3-phenylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-3-phenylsulfanylpropan-1-amine
PubChem CID91622723
Molecular FormulaC11H16BrNS
Molecular Weight274.23 g/mol
Exact Mass273.02
IUPAC NameN-(2-bromoethyl)-3-phenylsulfanylpropan-1-amine
SMILESBrCCNCCCSc1ccccc1
InChIInChI=1S/C11H16BrNS/c12-7-9-13-8-4-10-14-11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10H2
InChIKeyQGUDYTFHLWQXFH-UHFFFAOYSA-N
XLogP3.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(2-phenylsulfanylethyl)butan-1-amine
CID 106844751
3-methylsulfanyl-N-(2-phenylsulfanylethyl)propan-1-amine
CID 60669246
N-(3-phenylsulfanylpropyl)hydroxylamine
CID 90764549
2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine
CID 6431756
N'-(2-phenylsulfanylethyl)ethane-1,2-diamine;dihydrochloride
CID 11708797
N'-(2-phenylsulfanylethyl)butane-1,4-diamine;dihydrochloride
CID 45261767
N-(2-bromoethyl)-3-phenylpropan-1-amine
CID 68743153
2-methyl-N-(3-phenylsulfanylpropyl)propan-2-amine
CID 61385906
3,3-diphenyl-N-(3-phenylsulfanylpropyl)prop-2-en-1-amine
CID 13020065
5,5,5-trifluoro-N-(2-phenylsulfanylethyl)pentan-1-amine
CID 113327389
4-(2-phenylsulfanylethylamino)butanamide
CID 79214062
N-(3-phenylsulfanylpropyl)methanesulfonamide
CID 47108530

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-3-phenylsulfanylpropan-1-amine?
The IUPAC name of N-(2-bromoethyl)-3-phenylsulfanylpropan-1-amine (CID 91622723) is N-(2-bromoethyl)-3-phenylsulfanylpropan-1-amine.
What is the SMILES notation for N-(2-bromoethyl)-3-phenylsulfanylpropan-1-amine?
The canonical SMILES for N-(2-bromoethyl)-3-phenylsulfanylpropan-1-amine is BrCCNCCCSc1ccccc1.
What is the InChIKey of N-(2-bromoethyl)-3-phenylsulfanylpropan-1-amine?
The InChIKey is QGUDYTFHLWQXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNS/c12-7-9-13-8-4-10-14-11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10H2.
What are the key properties of N-(2-bromoethyl)-3-phenylsulfanylpropan-1-amine?
N-(2-bromoethyl)-3-phenylsulfanylpropan-1-amine has a molecular weight of 274.23 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-3-phenylsulfanylpropan-1-amine is sourced from PubChem (CID 91622723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).