N-[(2-bromophenyl)methyl]-2-tert-butylsulfanylethanamine

C13H20BrNS — CID 115614485

IUPACN-[(2-bromophenyl)methyl]-2-tert-butylsulfanylethanamine
SMILESCC(C)(C)SCCNCc1ccccc1Br
InChIInChI=1S/C13H20BrNS/c1-13(2,3)16-9-8-15-10-11-6-4-5-7-12(11)14/h4-7,15H,8-10H2,1-3H3
InChIKeyAHTMCICZTNWQML-UHFFFAOYSA-N
MW302.28 g/mol
LogP4.07
Rot. Bonds5

About N-[(2-bromophenyl)methyl]-2-tert-butylsulfanylethanamine

N-[(2-bromophenyl)methyl]-2-tert-butylsulfanylethanamine (PubChem CID 115614485) has the molecular formula C13H20BrNS and a molecular weight of 302.28 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-2-tert-butylsulfanylethanamine.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-2-tert-butylsulfanylethanamine
PubChem CID115614485
Molecular FormulaC13H20BrNS
Molecular Weight302.28 g/mol
Exact Mass301.05
IUPAC NameN-[(2-bromophenyl)methyl]-2-tert-butylsulfanylethanamine
SMILESCC(C)(C)SCCNCc1ccccc1Br
InChIInChI=1S/C13H20BrNS/c1-13(2,3)16-9-8-15-10-11-6-4-5-7-12(11)14/h4-7,15H,8-10H2,1-3H3
InChIKeyAHTMCICZTNWQML-UHFFFAOYSA-N
XLogP4.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(2-bromophenyl)methyl]-2-tert-butylsulfanylethanamine 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

2-tert-butylsulfanyl-N-[(2-chlorophenyl)methyl]ethanamine;hydrochloride
CID 115614504
1-N-[(2-bromophenyl)methyl]-3-methylbutane-1,3-diamine
CID 115200673
4-[(2-bromophenyl)methylamino]-2-methylbutan-2-ol
CID 79360093
1-[(2-bromophenyl)methylamino]-2-methylpropan-2-ol
CID 61401916
N-[(2-ethylphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 116615591
N-[(2-bromophenyl)methyl]-2-propoxyethanamine
CID 106451772
N-[(2-bromophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 78910561
N-[(2-bromophenyl)methyl]-2-ethylsulfonylethanamine
CID 61401889
N-[(5-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine;hydrochloride
CID 115614482
2-tert-butylsulfanyl-N-(pyridin-4-ylmethyl)ethanamine
CID 115614501
N-[(2-bromophenyl)methyl]-5-chloropentan-1-amine
CID 107319905
N-[(2-bromophenyl)methyl]-2-chloropropan-1-amine
CID 65023948

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-2-tert-butylsulfanylethanamine?
The IUPAC name of N-[(2-bromophenyl)methyl]-2-tert-butylsulfanylethanamine (CID 115614485) is N-[(2-bromophenyl)methyl]-2-tert-butylsulfanylethanamine.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-2-tert-butylsulfanylethanamine?
The canonical SMILES for N-[(2-bromophenyl)methyl]-2-tert-butylsulfanylethanamine is CC(C)(C)SCCNCc1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)methyl]-2-tert-butylsulfanylethanamine?
The InChIKey is AHTMCICZTNWQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNS/c1-13(2,3)16-9-8-15-10-11-6-4-5-7-12(11)14/h4-7,15H,8-10H2,1-3H3.
What are the key properties of N-[(2-bromophenyl)methyl]-2-tert-butylsulfanylethanamine?
N-[(2-bromophenyl)methyl]-2-tert-butylsulfanylethanamine has a molecular weight of 302.28 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-2-tert-butylsulfanylethanamine is sourced from PubChem (CID 115614485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).