N-[[2-bromo-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine

C13H16BrNOS — CID 114061111

IUPACN-[[2-bromo-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine
SMILESBrc1cc(SC2COC2)ccc1CNC1CC1
InChIInChI=1S/C13H16BrNOS/c14-13-5-11(17-12-7-16-8-12)4-1-9(13)6-15-10-2-3-10/h1,4-5,10,12,15H,2-3,6-8H2
InChIKeyIUSZBTMEAHUPDQ-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.19
Rot. Bonds5

About N-[[2-bromo-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine

N-[[2-bromo-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine (PubChem CID 114061111) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is N-[[2-bromo-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-bromo-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine
PubChem CID114061111
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC NameN-[[2-bromo-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine
SMILESBrc1cc(SC2COC2)ccc1CNC1CC1
InChIInChI=1S/C13H16BrNOS/c14-13-5-11(17-12-7-16-8-12)4-1-9(13)6-15-10-2-3-10/h1,4-5,10,12,15H,2-3,6-8H2
InChIKeyIUSZBTMEAHUPDQ-UHFFFAOYSA-N
XLogP3.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[2-bromo-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2,4-dibromophenyl)methyl]cyclopentanamine
CID 107938680
N-[(4-cyclopentylsulfanyl-2-methylphenyl)methyl]cyclopropanamine
CID 63814537
methyl 2-[3-bromo-4-[(cyclopropylamino)methyl]phenyl]sulfanylacetate
CID 114061088
3-bromo-4-[(cyclopropylamino)methyl]benzoic acid
CID 103230289
N-[[2-bromo-4-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine
CID 114061136
N-[(2-bromophenyl)methyl]oxetan-3-amine
CID 56604682
N-[[3,5-difluoro-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine
CID 79333217
N-[(2-bromo-4-methylphenyl)methyl]thiolan-3-amine
CID 103845115
N-[(2-bromo-4-methylphenyl)methyl]-1-oxothian-4-amine
CID 113479750
3-bromo-4-[(cycloheptylamino)methyl]benzoic acid
CID 103237239
3-bromo-4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid
CID 103245649
N-[[4-bromo-2-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine
CID 55153715

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-bromo-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine (CID 114061111) is N-[[2-bromo-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-bromo-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-bromo-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine is Brc1cc(SC2COC2)ccc1CNC1CC1.
What is the InChIKey of N-[[2-bromo-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine?
The InChIKey is IUSZBTMEAHUPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c14-13-5-11(17-12-7-16-8-12)4-1-9(13)6-15-10-2-3-10/h1,4-5,10,12,15H,2-3,6-8H2.
What are the key properties of N-[[2-bromo-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine?
N-[[2-bromo-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine has a molecular weight of 314.25 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-(oxetan-3-ylsulfanyl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 114061111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).