N-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine

C18H22BrNS — CID 63805618

IUPACN-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1Sc1ccc(C)cc1C
InChIInChI=1S/C18H22BrNS/c1-4-9-20-12-15-6-7-16(19)11-18(15)21-17-8-5-13(2)10-14(17)3/h5-8,10-11,20H,4,9,12H2,1-3H3
InChIKeyNEWXSVBFYPUONR-UHFFFAOYSA-N
MW364.35 g/mol
LogP5.72
Rot. Bonds6

About N-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine

N-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine (PubChem CID 63805618) has the molecular formula C18H22BrNS and a molecular weight of 364.35 g/mol. Its IUPAC name is N-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
PubChem CID63805618
Molecular FormulaC18H22BrNS
Molecular Weight364.35 g/mol
Exact Mass363.07
IUPAC NameN-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1Sc1ccc(C)cc1C
InChIInChI=1S/C18H22BrNS/c1-4-9-20-12-15-6-7-16(19)11-18(15)21-17-8-5-13(2)10-14(17)3/h5-8,10-11,20H,4,9,12H2,1-3H3
InChIKeyNEWXSVBFYPUONR-UHFFFAOYSA-N
XLogP5.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.35
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 114864026
N-[[4-bromo-2-(2-bromophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63809583
N-[[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63807464
N-[[4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]methyl]propan-1-amine
CID 102926129
N-[(4-bromo-2-tert-butylsulfanylphenyl)methyl]propan-1-amine
CID 55240174
N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine
CID 65307998
N-[[4-bromo-2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 63806540
N-[[2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63806875
N-[(4-bromo-2-butylsulfanylphenyl)methyl]propan-1-amine
CID 63808012
2-[5-bromo-2-(propylaminomethyl)phenyl]sulfanylethanol
CID 63807694
N-[[4-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine
CID 63814516
N-[[4-bromo-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine
CID 63813623

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine (CID 63805618) is N-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine is CCCNCc1ccc(Br)cc1Sc1ccc(C)cc1C.
What is the InChIKey of N-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine?
The InChIKey is NEWXSVBFYPUONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNS/c1-4-9-20-12-15-6-7-16(19)11-18(15)21-17-8-5-13(2)10-14(17)3/h5-8,10-11,20H,4,9,12H2,1-3H3.
What are the key properties of N-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine?
N-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine has a molecular weight of 364.35 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 63805618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).