N-[(4-bromo-2-chlorophenyl)methyl]-2-methylsulfanylethanamine

C10H13BrClNS — CID 115651408

IUPACN-[(4-bromo-2-chlorophenyl)methyl]-2-methylsulfanylethanamine
SMILESCSCCNCc1ccc(Br)cc1Cl
InChIInChI=1S/C10H13BrClNS/c1-14-5-4-13-7-8-2-3-9(11)6-10(8)12/h2-3,6,13H,4-5,7H2,1H3
InChIKeyMTKHRUWVXMKXJO-UHFFFAOYSA-N
MW294.65 g/mol
LogP3.56
Rot. Bonds5

About N-[(4-bromo-2-chlorophenyl)methyl]-2-methylsulfanylethanamine

N-[(4-bromo-2-chlorophenyl)methyl]-2-methylsulfanylethanamine (PubChem CID 115651408) has the molecular formula C10H13BrClNS and a molecular weight of 294.65 g/mol. Its IUPAC name is N-[(4-bromo-2-chlorophenyl)methyl]-2-methylsulfanylethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2-chlorophenyl)methyl]-2-methylsulfanylethanamine
PubChem CID115651408
Molecular FormulaC10H13BrClNS
Molecular Weight294.65 g/mol
Exact Mass292.96
IUPAC NameN-[(4-bromo-2-chlorophenyl)methyl]-2-methylsulfanylethanamine
SMILESCSCCNCc1ccc(Br)cc1Cl
InChIInChI=1S/C10H13BrClNS/c1-14-5-4-13-7-8-2-3-9(11)6-10(8)12/h2-3,6,13H,4-5,7H2,1H3
InChIKeyMTKHRUWVXMKXJO-UHFFFAOYSA-N
XLogP3.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.65
LogP ≤ 53.56
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

2-[(4-bromo-2-chlorophenyl)methylamino]ethanol
CID 75355507
N-[(4-bromo-2-methylphenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 115694878
N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115654144
3-chloro-N'-hydroxy-4-[(2-methylsulfanylethylamino)methyl]benzenecarboximidamide
CID 102667140
N-[(4-bromo-2-chlorophenyl)methyl]-2,2-dimethoxyethanamine
CID 115651584
N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbut-2-en-1-amine
CID 106180138
N-[(3,4-dibromophenyl)methyl]-2-methylsulfanylethanamine
CID 115692957
N-[(4-bromo-2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 115653420
2,4-dibromo-6-[(2-methylsulfanylethylamino)methyl]phenol
CID 115904465
4-[[(4-bromo-2-chlorophenyl)methylamino]methyl]-N,N-dimethylaniline
CID 115595283
N-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethoxy)propan-1-amine
CID 106306137
(2S)-N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbutan-2-amine
CID 97357838

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-2-methylsulfanylethanamine?
The IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-2-methylsulfanylethanamine (CID 115651408) is N-[(4-bromo-2-chlorophenyl)methyl]-2-methylsulfanylethanamine.
What is the SMILES notation for N-[(4-bromo-2-chlorophenyl)methyl]-2-methylsulfanylethanamine?
The canonical SMILES for N-[(4-bromo-2-chlorophenyl)methyl]-2-methylsulfanylethanamine is CSCCNCc1ccc(Br)cc1Cl.
What is the InChIKey of N-[(4-bromo-2-chlorophenyl)methyl]-2-methylsulfanylethanamine?
The InChIKey is MTKHRUWVXMKXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClNS/c1-14-5-4-13-7-8-2-3-9(11)6-10(8)12/h2-3,6,13H,4-5,7H2,1H3.
What are the key properties of N-[(4-bromo-2-chlorophenyl)methyl]-2-methylsulfanylethanamine?
N-[(4-bromo-2-chlorophenyl)methyl]-2-methylsulfanylethanamine has a molecular weight of 294.65 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-chlorophenyl)methyl]-2-methylsulfanylethanamine is sourced from PubChem (CID 115651408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).