N-[(2-bromo-5-chlorophenyl)methyl]-2-methylsulfinylethanamine

C10H13BrClNOS — CID 115660120

IUPACN-[(2-bromo-5-chlorophenyl)methyl]-2-methylsulfinylethanamine
SMILESCS(=O)CCNCc1cc(Cl)ccc1Br
InChIInChI=1S/C10H13BrClNOS/c1-15(14)5-4-13-7-8-6-9(12)2-3-10(8)11/h2-3,6,13H,4-5,7H2,1H3
InChIKeyHLLANPWQJAJOCN-UHFFFAOYSA-N
MW310.64 g/mol
LogP2.57
Rot. Bonds5

About N-[(2-bromo-5-chlorophenyl)methyl]-2-methylsulfinylethanamine

N-[(2-bromo-5-chlorophenyl)methyl]-2-methylsulfinylethanamine (PubChem CID 115660120) has the molecular formula C10H13BrClNOS and a molecular weight of 310.64 g/mol. Its IUPAC name is N-[(2-bromo-5-chlorophenyl)methyl]-2-methylsulfinylethanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-chlorophenyl)methyl]-2-methylsulfinylethanamine
PubChem CID115660120
Molecular FormulaC10H13BrClNOS
Molecular Weight310.64 g/mol
Exact Mass308.96
IUPAC NameN-[(2-bromo-5-chlorophenyl)methyl]-2-methylsulfinylethanamine
SMILESCS(=O)CCNCc1cc(Cl)ccc1Br
InChIInChI=1S/C10H13BrClNOS/c1-15(14)5-4-13-7-8-6-9(12)2-3-10(8)11/h2-3,6,13H,4-5,7H2,1H3
InChIKeyHLLANPWQJAJOCN-UHFFFAOYSA-N
XLogP2.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.64
LogP ≤ 52.57
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

N-[(5-chloro-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632586
N-[(2-bromo-5-chlorophenyl)methyl]-2-methoxyethanamine
CID 66161623
N-[(2-bromo-5-chlorophenyl)methyl]-3-fluoropropan-1-amine
CID 115732926
N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfinylethanamine
CID 115702492
N-[3-[(2-bromo-5-chlorophenyl)methylamino]propyl]methanesulfonamide
CID 103707668
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632837
N-[(2-bromo-5-chlorophenyl)methyl]-2-phenylethanamine
CID 66161236
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfinylethanamine
CID 102837533
N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115654144
2-[(2-bromo-5-chlorophenyl)methylamino]-N-propylacetamide
CID 66158893
1-N-[(2-bromo-5-chlorophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine
CID 66159282
3-[(2-bromo-5-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
CID 66160355

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-2-methylsulfinylethanamine?
The IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-2-methylsulfinylethanamine (CID 115660120) is N-[(2-bromo-5-chlorophenyl)methyl]-2-methylsulfinylethanamine.
What is the SMILES notation for N-[(2-bromo-5-chlorophenyl)methyl]-2-methylsulfinylethanamine?
The canonical SMILES for N-[(2-bromo-5-chlorophenyl)methyl]-2-methylsulfinylethanamine is CS(=O)CCNCc1cc(Cl)ccc1Br.
What is the InChIKey of N-[(2-bromo-5-chlorophenyl)methyl]-2-methylsulfinylethanamine?
The InChIKey is HLLANPWQJAJOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClNOS/c1-15(14)5-4-13-7-8-6-9(12)2-3-10(8)11/h2-3,6,13H,4-5,7H2,1H3.
What are the key properties of N-[(2-bromo-5-chlorophenyl)methyl]-2-methylsulfinylethanamine?
N-[(2-bromo-5-chlorophenyl)methyl]-2-methylsulfinylethanamine has a molecular weight of 310.64 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-chlorophenyl)methyl]-2-methylsulfinylethanamine is sourced from PubChem (CID 115660120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).