1-(2-bromo-6-chlorophenyl)-N-ethyl-2-propylsulfanylethanamine

C13H19BrClNS — CID 114269042

IUPAC1-(2-bromo-6-chlorophenyl)-N-ethyl-2-propylsulfanylethanamine
SMILESCCCSCC(NCC)c1c(Cl)cccc1Br
InChIInChI=1S/C13H19BrClNS/c1-3-8-17-9-12(16-4-2)13-10(14)6-5-7-11(13)15/h5-7,12,16H,3-4,8-9H2,1-2H3
InChIKeyIWUYMKKIMXGTCF-UHFFFAOYSA-N
MW336.73 g/mol
LogP4.90
Rot. Bonds7

About 1-(2-bromo-6-chlorophenyl)-N-ethyl-2-propylsulfanylethanamine

1-(2-bromo-6-chlorophenyl)-N-ethyl-2-propylsulfanylethanamine (PubChem CID 114269042) has the molecular formula C13H19BrClNS and a molecular weight of 336.73 g/mol. Its IUPAC name is 1-(2-bromo-6-chlorophenyl)-N-ethyl-2-propylsulfanylethanamine.

Molecular Properties

Compound Name1-(2-bromo-6-chlorophenyl)-N-ethyl-2-propylsulfanylethanamine
PubChem CID114269042
Molecular FormulaC13H19BrClNS
Molecular Weight336.73 g/mol
Exact Mass335.01
IUPAC Name1-(2-bromo-6-chlorophenyl)-N-ethyl-2-propylsulfanylethanamine
SMILESCCCSCC(NCC)c1c(Cl)cccc1Br
InChIInChI=1S/C13H19BrClNS/c1-3-8-17-9-12(16-4-2)13-10(14)6-5-7-11(13)15/h5-7,12,16H,3-4,8-9H2,1-2H3
InChIKeyIWUYMKKIMXGTCF-UHFFFAOYSA-N
XLogP4.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.73
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dichlorophenyl)-N-ethyl-3-propylsulfanylpropan-2-amine
CID 65128864
1-(2,6-dichlorophenyl)-N-ethylbut-3-en-1-amine
CID 115814034
N-ethyl-1-(3-propylphenyl)-2-propylsulfanylethanamine
CID 116544428
N-ethyl-1-(4-phenylphenyl)-2-propylsulfanylethanamine
CID 64614907
1-(2-bromo-6-fluorophenyl)-N-ethyl-2-methoxyethanamine
CID 114887178
N-ethyl-1-(4-fluorophenyl)-2-propylsulfanylethanamine
CID 65128632
1-(4-chloro-1-ethylpyrazol-5-yl)-N-ethyl-2-propylsulfanylethanamine
CID 114653588
1-(2-bromophenyl)-2-(2,6-dichlorophenyl)-N-ethylethanamine
CID 63415000
N-[(2-bromo-6-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 114269044
1-(2,6-dichlorophenyl)-N-ethylbut-3-yn-1-amine
CID 114977066
N-[(2-bromo-6-chlorophenyl)-(furan-3-yl)methyl]ethanamine
CID 114269039
1-(3-bromo-2-fluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine
CID 106645644

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-chlorophenyl)-N-ethyl-2-propylsulfanylethanamine?
The IUPAC name of 1-(2-bromo-6-chlorophenyl)-N-ethyl-2-propylsulfanylethanamine (CID 114269042) is 1-(2-bromo-6-chlorophenyl)-N-ethyl-2-propylsulfanylethanamine.
What is the SMILES notation for 1-(2-bromo-6-chlorophenyl)-N-ethyl-2-propylsulfanylethanamine?
The canonical SMILES for 1-(2-bromo-6-chlorophenyl)-N-ethyl-2-propylsulfanylethanamine is CCCSCC(NCC)c1c(Cl)cccc1Br.
What is the InChIKey of 1-(2-bromo-6-chlorophenyl)-N-ethyl-2-propylsulfanylethanamine?
The InChIKey is IWUYMKKIMXGTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNS/c1-3-8-17-9-12(16-4-2)13-10(14)6-5-7-11(13)15/h5-7,12,16H,3-4,8-9H2,1-2H3.
What are the key properties of 1-(2-bromo-6-chlorophenyl)-N-ethyl-2-propylsulfanylethanamine?
1-(2-bromo-6-chlorophenyl)-N-ethyl-2-propylsulfanylethanamine has a molecular weight of 336.73 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-chlorophenyl)-N-ethyl-2-propylsulfanylethanamine is sourced from PubChem (CID 114269042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).