N-[2-(3-bromophenyl)sulfanylethyl]-3-ethoxypropan-1-amine

C13H20BrNOS — CID 62804272

IUPACN-[2-(3-bromophenyl)sulfanylethyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCCSc1cccc(Br)c1
InChIInChI=1S/C13H20BrNOS/c1-2-16-9-4-7-15-8-10-17-13-6-3-5-12(14)11-13/h3,5-6,11,15H,2,4,7-10H2,1H3
InChIKeyTWVOLKDIYMBIGK-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.56
Rot. Bonds9

About N-[2-(3-bromophenyl)sulfanylethyl]-3-ethoxypropan-1-amine

N-[2-(3-bromophenyl)sulfanylethyl]-3-ethoxypropan-1-amine (PubChem CID 62804272) has the molecular formula C13H20BrNOS and a molecular weight of 318.28 g/mol. Its IUPAC name is N-[2-(3-bromophenyl)sulfanylethyl]-3-ethoxypropan-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromophenyl)sulfanylethyl]-3-ethoxypropan-1-amine
PubChem CID62804272
Molecular FormulaC13H20BrNOS
Molecular Weight318.28 g/mol
Exact Mass317.04
IUPAC NameN-[2-(3-bromophenyl)sulfanylethyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCCSc1cccc(Br)c1
InChIInChI=1S/C13H20BrNOS/c1-2-16-9-4-7-15-8-10-17-13-6-3-5-12(14)11-13/h3,5-6,11,15H,2,4,7-10H2,1H3
InChIKeyTWVOLKDIYMBIGK-UHFFFAOYSA-N
XLogP3.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.56
H-Bond Donors ≤ 51
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-(3-bromophenyl)sulfanylethyl]-3-methoxypropan-1-amine
CID 62803757
N-[[3-(3-ethoxypropylsulfanyl)phenyl]methyl]propan-1-amine
CID 66347667
N-[2-(2,4-difluorophenyl)sulfanylethyl]-3-ethoxypropan-1-amine
CID 62576568
bromobenzene;1-bromo-3-butylsulfanylbenzene
CID 158800951
3-(3-ethoxypropylsulfanyl)phenol
CID 104590102
N-[3-(3-bromophenyl)sulfanylpropyl]cyclopropanamine
CID 62803375
4-ethoxy-N-(2-thiophen-2-ylsulfanylethyl)butan-1-amine
CID 62578158
N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-ethoxybutan-1-amine
CID 115402825
N-[2-(4-bromophenyl)sulfanylethyl]pentan-1-amine
CID 60690697
N-[(5-bromo-2-chlorophenyl)methyl]-3-ethoxypropan-1-amine
CID 115731964
N-[(4-bromo-2-fluorophenyl)methyl]-3-ethoxypropan-1-amine
CID 43242817
2-(3-bromophenyl)-5-ethoxypentan-1-amine
CID 79442547

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenyl)sulfanylethyl]-3-ethoxypropan-1-amine?
The IUPAC name of N-[2-(3-bromophenyl)sulfanylethyl]-3-ethoxypropan-1-amine (CID 62804272) is N-[2-(3-bromophenyl)sulfanylethyl]-3-ethoxypropan-1-amine.
What is the SMILES notation for N-[2-(3-bromophenyl)sulfanylethyl]-3-ethoxypropan-1-amine?
The canonical SMILES for N-[2-(3-bromophenyl)sulfanylethyl]-3-ethoxypropan-1-amine is CCOCCCNCCSc1cccc(Br)c1.
What is the InChIKey of N-[2-(3-bromophenyl)sulfanylethyl]-3-ethoxypropan-1-amine?
The InChIKey is TWVOLKDIYMBIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNOS/c1-2-16-9-4-7-15-8-10-17-13-6-3-5-12(14)11-13/h3,5-6,11,15H,2,4,7-10H2,1H3.
What are the key properties of N-[2-(3-bromophenyl)sulfanylethyl]-3-ethoxypropan-1-amine?
N-[2-(3-bromophenyl)sulfanylethyl]-3-ethoxypropan-1-amine has a molecular weight of 318.28 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenyl)sulfanylethyl]-3-ethoxypropan-1-amine is sourced from PubChem (CID 62804272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).