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

C17H21BrN2S — CID 104811507

IUPACN-[[3-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cccc(SCc2cncc(Br)c2)c1
InChIInChI=1S/C17H21BrN2S/c1-17(2,3)20-10-13-5-4-6-16(8-13)21-12-14-7-15(18)11-19-9-14/h4-9,11,20H,10,12H2,1-3H3
InChIKeyVNTZQCKUTBOFKC-UHFFFAOYSA-N
MW365.34 g/mol
LogP5.02
Rot. Bonds5

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

N-[[3-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 104811507) has the molecular formula C17H21BrN2S and a molecular weight of 365.34 g/mol. Its IUPAC name is N-[[3-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine
PubChem CID104811507
Molecular FormulaC17H21BrN2S
Molecular Weight365.34 g/mol
Exact Mass364.06
IUPAC NameN-[[3-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cccc(SCc2cncc(Br)c2)c1
InChIInChI=1S/C17H21BrN2S/c1-17(2,3)20-10-13-5-4-6-16(8-13)21-12-14-7-15(18)11-19-9-14/h4-9,11,20H,10,12H2,1-3H3
InChIKeyVNTZQCKUTBOFKC-UHFFFAOYSA-N
XLogP5.02
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.34
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-[(3-bromophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine
CID 66349679
3-bromo-5-[(3-bromophenyl)sulfanylmethyl]pyridine
CID 115609057
2-methyl-N-[[3-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66349089
2-methyl-N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66347148
2-methyl-N-[[3-[(3-methyl-2-pyridinyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 115982471
1-[3-[(5-fluoro-3-pyridinyl)methylsulfanyl]phenyl]-N-methylmethanamine
CID 114084753
N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 66347136
N-[[3-(methoxymethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 66347926
N-[[3-(2-fluoroethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 80694834
2-methyl-N-[[3-(2-methylpropylsulfanyl)phenyl]methyl]propan-2-amine
CID 66346944
[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methanamine
CID 113455924
N-methyl-1-[3-(pyridin-3-ylmethylsulfanyl)phenyl]methanamine
CID 66346653

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine (CID 104811507) is N-[[3-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cccc(SCc2cncc(Br)c2)c1.
What is the InChIKey of N-[[3-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is VNTZQCKUTBOFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2S/c1-17(2,3)20-10-13-5-4-6-16(8-13)21-12-14-7-15(18)11-19-9-14/h4-9,11,20H,10,12H2,1-3H3.
What are the key properties of N-[[3-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine?
N-[[3-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 365.34 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 104811507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).