N-[[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]propan-1-amine

C16H19BrN2S — CID 104811524

IUPACN-[[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(SCc2ccc(Br)cn2)cc1
InChIInChI=1S/C16H19BrN2S/c1-2-9-18-10-13-3-7-16(8-4-13)20-12-15-6-5-14(17)11-19-15/h3-8,11,18H,2,9-10,12H2,1H3
InChIKeyJCUKQKZDDMQUIK-UHFFFAOYSA-N
MW351.31 g/mol
LogP4.64
Rot. Bonds7

About N-[[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]propan-1-amine

N-[[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]propan-1-amine (PubChem CID 104811524) has the molecular formula C16H19BrN2S and a molecular weight of 351.31 g/mol. Its IUPAC name is N-[[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]propan-1-amine
PubChem CID104811524
Molecular FormulaC16H19BrN2S
Molecular Weight351.31 g/mol
Exact Mass350.05
IUPAC NameN-[[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(SCc2ccc(Br)cn2)cc1
InChIInChI=1S/C16H19BrN2S/c1-2-9-18-10-13-3-7-16(8-4-13)20-12-15-6-5-14(17)11-19-15/h3-8,11,18H,2,9-10,12H2,1H3
InChIKeyJCUKQKZDDMQUIK-UHFFFAOYSA-N
XLogP4.64
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(4-bromophenyl)sulfanylmethyl]pyridine
CID 115622309
N-[[4-(4-bromophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63807273
1-[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]-N-ethylethanamine
CID 104811455
N-[(4-benzylsulfanylphenyl)methyl]propan-1-amine
CID 63805583
1-[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]ethanol
CID 104811538
N-[[3-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 104811511
2-[(4-bromophenyl)sulfanylmethyl]-5-methylpyridine;hydrochloride
CID 45260658
N-[[2-[(4-fluorophenyl)sulfanylmethyl]pyrimidin-5-yl]methyl]propan-1-amine
CID 66065134
N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66347292
2-[(5-bromo-2-pyridinyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine
CID 104810948
5-[(5-bromo-2-pyridinyl)methylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 119041692
N-[[4-[(5-bromo-2-pyridinyl)methoxy]phenyl]methyl]ethanamine
CID 104796088

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]propan-1-amine (CID 104811524) is N-[[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]propan-1-amine is CCCNCc1ccc(SCc2ccc(Br)cn2)cc1.
What is the InChIKey of N-[[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The InChIKey is JCUKQKZDDMQUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2S/c1-2-9-18-10-13-3-7-16(8-4-13)20-12-15-6-5-14(17)11-19-15/h3-8,11,18H,2,9-10,12H2,1H3.
What are the key properties of N-[[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]propan-1-amine?
N-[[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]propan-1-amine has a molecular weight of 351.31 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 104811524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).