N-[[4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]methyl]propan-1-amine

C17H21BrN2S — CID 102926129

IUPACN-[[4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1Sc1cc(C)cc(C)n1
InChIInChI=1S/C17H21BrN2S/c1-4-7-19-11-14-5-6-15(18)10-16(14)21-17-9-12(2)8-13(3)20-17/h5-6,8-10,19H,4,7,11H2,1-3H3
InChIKeyCTYYULMZHQAZOZ-UHFFFAOYSA-N
MW365.34 g/mol
LogP5.11
Rot. Bonds6

About N-[[4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]methyl]propan-1-amine

N-[[4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]methyl]propan-1-amine (PubChem CID 102926129) has the molecular formula C17H21BrN2S and a molecular weight of 365.34 g/mol. Its IUPAC name is N-[[4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]methyl]propan-1-amine
PubChem CID102926129
Molecular FormulaC17H21BrN2S
Molecular Weight365.34 g/mol
Exact Mass364.06
IUPAC NameN-[[4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1Sc1cc(C)cc(C)n1
InChIInChI=1S/C17H21BrN2S/c1-4-7-19-11-14-5-6-15(18)10-16(14)21-17-9-12(2)8-13(3)20-17/h5-6,8-10,19H,4,7,11H2,1-3H3
InChIKeyCTYYULMZHQAZOZ-UHFFFAOYSA-N
XLogP5.11
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.34
LogP ≤ 55.11
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

[4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]methanol
CID 102926243
N-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63805618
N-[[4-bromo-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
CID 63807555
N-[[4-bromo-2-(2-bromophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63809583
N-[[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]methyl]ethanamine
CID 102926107
N-[(4-bromo-2-tert-butylsulfanylphenyl)methyl]propan-1-amine
CID 55240174
N-[[4-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine
CID 63814516
N-[[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63807464
N-[(4-bromo-2-butylsulfanylphenyl)methyl]propan-1-amine
CID 63808012
4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzonitrile
CID 102924874
2-[5-bromo-2-(propylaminomethyl)phenyl]sulfanylethanol
CID 63807694
N-[[4-bromo-2-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
CID 63813198

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]methyl]propan-1-amine (CID 102926129) is N-[[4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]methyl]propan-1-amine is CCCNCc1ccc(Br)cc1Sc1cc(C)cc(C)n1.
What is the InChIKey of N-[[4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]methyl]propan-1-amine?
The InChIKey is CTYYULMZHQAZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2S/c1-4-7-19-11-14-5-6-15(18)10-16(14)21-17-9-12(2)8-13(3)20-17/h5-6,8-10,19H,4,7,11H2,1-3H3.
What are the key properties of N-[[4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]methyl]propan-1-amine?
N-[[4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]methyl]propan-1-amine has a molecular weight of 365.34 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 102926129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).