N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(R)-tert-butylsulfinyl]ethanamine

C14H22BrNO2S — CID 95770871

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-2-[(R)-tert-butylsulfinyl]ethanamine
SMILESCOc1ccc(Br)cc1CNCC[S@@](=O)C(C)(C)C
InChIInChI=1S/C14H22BrNO2S/c1-14(2,3)19(17)8-7-16-10-11-9-12(15)5-6-13(11)18-4/h5-6,9,16H,7-8,10H2,1-4H3/t19-/m1/s1
InChIKeySTMTZNMEIYNKJF-LJQANCHMSA-N
MW348.31 g/mol
LogP3.09
Rot. Bonds6

About N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(R)-tert-butylsulfinyl]ethanamine

N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(R)-tert-butylsulfinyl]ethanamine (PubChem CID 95770871) has the molecular formula C14H22BrNO2S and a molecular weight of 348.31 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(R)-tert-butylsulfinyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-2-[(R)-tert-butylsulfinyl]ethanamine
PubChem CID95770871
Molecular FormulaC14H22BrNO2S
Molecular Weight348.31 g/mol
Exact Mass347.06
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-2-[(R)-tert-butylsulfinyl]ethanamine
SMILESCOc1ccc(Br)cc1CNCC[S@@](=O)C(C)(C)C
InChIInChI=1S/C14H22BrNO2S/c1-14(2,3)19(17)8-7-16-10-11-9-12(15)5-6-13(11)18-4/h5-6,9,16H,7-8,10H2,1-4H3/t19-/m1/s1
InChIKeySTMTZNMEIYNKJF-LJQANCHMSA-N
XLogP3.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(R)-tert-butylsulfinyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine
CID 115205817
1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261862
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine
CID 106844843
2-[(5-bromo-2-methoxyphenyl)methylamino]acetaldehyde
CID 115222898
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanediamine
CID 115226819
N-[(5-bromo-2-methoxyphenyl)methyl]-4-chlorobutan-1-amine
CID 106844337
2-[(5-bromo-2-methoxyphenyl)methylamino]ethylurea
CID 83111448
(E)-N-[(5-bromo-2-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115629087
1-[(5-bromo-2-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol
CID 111119237
N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639376
N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfinylethanamine
CID 115632611
N'-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbutane-1,4-diamine
CID 115203177

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(R)-tert-butylsulfinyl]ethanamine?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(R)-tert-butylsulfinyl]ethanamine (CID 95770871) is N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(R)-tert-butylsulfinyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(R)-tert-butylsulfinyl]ethanamine?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(R)-tert-butylsulfinyl]ethanamine is COc1ccc(Br)cc1CNCC[S@@](=O)C(C)(C)C.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(R)-tert-butylsulfinyl]ethanamine?
The InChIKey is STMTZNMEIYNKJF-LJQANCHMSA-N. The full InChI is InChI=1S/C14H22BrNO2S/c1-14(2,3)19(17)8-7-16-10-11-9-12(15)5-6-13(11)18-4/h5-6,9,16H,7-8,10H2,1-4H3/t19-/m1/s1.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(R)-tert-butylsulfinyl]ethanamine?
N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(R)-tert-butylsulfinyl]ethanamine has a molecular weight of 348.31 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(R)-tert-butylsulfinyl]ethanamine is sourced from PubChem (CID 95770871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).