N-[[4-bromo-2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine

C18H20BrNS — CID 63806540

IUPACN-[[4-bromo-2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine
SMILESCc1ccc(C)c(Sc2cc(Br)ccc2CNC2CC2)c1
InChIInChI=1S/C18H20BrNS/c1-12-3-4-13(2)17(9-12)21-18-10-15(19)6-5-14(18)11-20-16-7-8-16/h3-6,9-10,16,20H,7-8,11H2,1-2H3
InChIKeyTZRRQIXIPQIRCZ-UHFFFAOYSA-N
MW362.34 g/mol
LogP5.47
Rot. Bonds5

About N-[[4-bromo-2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine

N-[[4-bromo-2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine (PubChem CID 63806540) has the molecular formula C18H20BrNS and a molecular weight of 362.34 g/mol. Its IUPAC name is N-[[4-bromo-2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-bromo-2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine
PubChem CID63806540
Molecular FormulaC18H20BrNS
Molecular Weight362.34 g/mol
Exact Mass361.05
IUPAC NameN-[[4-bromo-2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine
SMILESCc1ccc(C)c(Sc2cc(Br)ccc2CNC2CC2)c1
InChIInChI=1S/C18H20BrNS/c1-12-3-4-13(2)17(9-12)21-18-10-15(19)6-5-14(18)11-20-16-7-8-16/h3-6,9-10,16,20H,7-8,11H2,1-2H3
InChIKeyTZRRQIXIPQIRCZ-UHFFFAOYSA-N
XLogP5.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.34
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-bromo-2-(2,5-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 63805767
N-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63805618
N-[(4-bromo-2-butylsulfanylphenyl)methyl]cyclopropanamine
CID 63809775
2-[5-bromo-2-[(cyclopropylamino)methyl]phenyl]sulfanylethanol
CID 63809624
N-[[4-(2,4-dimethylphenyl)sulfanyl-2-methylphenyl]methyl]cyclopropanamine
CID 63804914
5-[5-bromo-2-[(cyclopropylamino)methyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63804807
5-bromo-2-[(cyclopropylamino)methyl]-N-methyl-N-(4-methylcyclohexyl)aniline
CID 63551172
N-[5-bromo-2-[(cyclopropylamino)methyl]phenyl]-N,1-dimethylpiperidin-4-amine
CID 43280907
N-[[4-(5-bromo-2-methylphenoxy)-2-methylphenyl]methyl]cyclopropanamine
CID 107285110
4-[(4-bromo-2-methylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509710
N-[(2-chloro-4-methylphenyl)methyl]cyclobutanamine
CID 106862588
1-(cyclopropylamino)-3-(2,5-dimethylphenyl)sulfanylpropan-2-ol
CID 43166408

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-bromo-2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine (CID 63806540) is N-[[4-bromo-2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-bromo-2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-bromo-2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine is Cc1ccc(C)c(Sc2cc(Br)ccc2CNC2CC2)c1.
What is the InChIKey of N-[[4-bromo-2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine?
The InChIKey is TZRRQIXIPQIRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNS/c1-12-3-4-13(2)17(9-12)21-18-10-15(19)6-5-14(18)11-20-16-7-8-16/h3-6,9-10,16,20H,7-8,11H2,1-2H3.
What are the key properties of N-[[4-bromo-2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine?
N-[[4-bromo-2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine has a molecular weight of 362.34 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine is sourced from PubChem (CID 63806540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).