N-[[3-[(2-bromophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine

C17H18BrNS — CID 66347525

IUPACN-[[3-[(2-bromophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
SMILESBrc1ccccc1CSc1cccc(CNC2CC2)c1
InChIInChI=1S/C17H18BrNS/c18-17-7-2-1-5-14(17)12-20-16-6-3-4-13(10-16)11-19-15-8-9-15/h1-7,10,15,19H,8-9,11-12H2
InChIKeyJYFAKFNDYBTIEC-UHFFFAOYSA-N
MW348.31 g/mol
LogP4.99
Rot. Bonds6

About N-[[3-[(2-bromophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine

N-[[3-[(2-bromophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine (PubChem CID 66347525) has the molecular formula C17H18BrNS and a molecular weight of 348.31 g/mol. Its IUPAC name is N-[[3-[(2-bromophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-[(2-bromophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
PubChem CID66347525
Molecular FormulaC17H18BrNS
Molecular Weight348.31 g/mol
Exact Mass347.03
IUPAC NameN-[[3-[(2-bromophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
SMILESBrc1ccccc1CSc1cccc(CNC2CC2)c1
InChIInChI=1S/C17H18BrNS/c18-17-7-2-1-5-14(17)12-20-16-6-3-4-13(10-16)11-19-15-8-9-15/h1-7,10,15,19H,8-9,11-12H2
InChIKeyJYFAKFNDYBTIEC-UHFFFAOYSA-N
XLogP4.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-[(5-bromo-2-fluorophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66349269
N-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66347709
N-[[3-[(4-methylphenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66347718
N-[[3-(1,2-oxazol-5-ylmethylsulfanyl)phenyl]methyl]cyclopropanamine
CID 66348106
2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylacetonitrile
CID 66348489
2-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-1-phenylethanol
CID 66347327
N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]cyclopropanamine
CID 66347132
5-[3-[(cyclopropylamino)methyl]phenyl]sulfanylpentan-1-ol
CID 66347513
N-[[3-(3-bromo-2-fluorophenyl)phenyl]methyl]cyclopropanamine
CID 106646457
N-[[3-(2-ethylsulfonylethylsulfanyl)phenyl]methyl]cyclopropanamine
CID 66349069
N-[[3-(4-methylpentylsulfanyl)phenyl]methyl]cyclopropanamine
CID 83169209
1-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-3-methylbutan-2-ol
CID 114250004

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-bromophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-[(2-bromophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine (CID 66347525) is N-[[3-[(2-bromophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-[(2-bromophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-[(2-bromophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine is Brc1ccccc1CSc1cccc(CNC2CC2)c1.
What is the InChIKey of N-[[3-[(2-bromophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine?
The InChIKey is JYFAKFNDYBTIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNS/c18-17-7-2-1-5-14(17)12-20-16-6-3-4-13(10-16)11-19-15-8-9-15/h1-7,10,15,19H,8-9,11-12H2.
What are the key properties of N-[[3-[(2-bromophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine?
N-[[3-[(2-bromophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine has a molecular weight of 348.31 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-bromophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 66347525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).