N-[[3-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine

C17H21BrN2S — CID 104811511

IUPACN-[[3-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cccc(SCc2ccc(Br)cn2)c1
InChIInChI=1S/C17H21BrN2S/c1-13(2)9-19-10-14-4-3-5-17(8-14)21-12-16-7-6-15(18)11-20-16/h3-8,11,13,19H,9-10,12H2,1-2H3
InChIKeyOXRLTGOLIKKFTK-UHFFFAOYSA-N
MW365.34 g/mol
LogP4.88
Rot. Bonds7

About N-[[3-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine

N-[[3-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 104811511) has the molecular formula C17H21BrN2S and a molecular weight of 365.34 g/mol. Its IUPAC name is N-[[3-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine
PubChem CID104811511
Molecular FormulaC17H21BrN2S
Molecular Weight365.34 g/mol
Exact Mass364.06
IUPAC NameN-[[3-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cccc(SCc2ccc(Br)cn2)c1
InChIInChI=1S/C17H21BrN2S/c1-13(2)9-19-10-14-4-3-5-17(8-14)21-12-16-7-6-15(18)11-20-16/h3-8,11,13,19H,9-10,12H2,1-2H3
InChIKeyOXRLTGOLIKKFTK-UHFFFAOYSA-N
XLogP4.88
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[3-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine 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-methyl-N-[[3-[(1-methylpyrazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 82871918
N-[[3-[(4-fluorophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 66346761
2-methyl-N-[[3-(2-methylbutylsulfanyl)phenyl]methyl]propan-1-amine
CID 66349105
3-[(5-bromo-2-pyridinyl)methylsulfanyl]aniline
CID 104798026
N-[[4-[(5-bromo-2-pyridinyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 104796281
1-[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]ethanol
CID 104811538
N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 66346757
N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66347292
2-methyl-N-[[3-(2-propan-2-yloxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66349295
2-methyl-N-[(3-pentylsulfanylphenyl)methyl]propan-1-amine
CID 66349687
5-bromo-2-[(4-bromophenyl)sulfanylmethyl]pyridine
CID 115622309
2-methyl-N-[[3-(2-propoxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 106458210

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine (CID 104811511) is N-[[3-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cccc(SCc2ccc(Br)cn2)c1.
What is the InChIKey of N-[[3-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is OXRLTGOLIKKFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2S/c1-13(2)9-19-10-14-4-3-5-17(8-14)21-12-16-7-6-15(18)11-20-16/h3-8,11,13,19H,9-10,12H2,1-2H3.
What are the key properties of N-[[3-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine?
N-[[3-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 365.34 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 104811511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).