N-[(4-bromo-2-butylsulfanylphenyl)methyl]cyclopropanamine

C14H20BrNS — CID 63809775

IUPACN-[(4-bromo-2-butylsulfanylphenyl)methyl]cyclopropanamine
SMILESCCCCSc1cc(Br)ccc1CNC1CC1
InChIInChI=1S/C14H20BrNS/c1-2-3-8-17-14-9-12(15)5-4-11(14)10-16-13-6-7-13/h4-5,9,13,16H,2-3,6-8,10H2,1H3
InChIKeyWNUIYKBNHABDOF-UHFFFAOYSA-N
MW314.29 g/mol
LogP4.59
Rot. Bonds7

About N-[(4-bromo-2-butylsulfanylphenyl)methyl]cyclopropanamine

N-[(4-bromo-2-butylsulfanylphenyl)methyl]cyclopropanamine (PubChem CID 63809775) has the molecular formula C14H20BrNS and a molecular weight of 314.29 g/mol. Its IUPAC name is N-[(4-bromo-2-butylsulfanylphenyl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(4-bromo-2-butylsulfanylphenyl)methyl]cyclopropanamine
PubChem CID63809775
Molecular FormulaC14H20BrNS
Molecular Weight314.29 g/mol
Exact Mass313.05
IUPAC NameN-[(4-bromo-2-butylsulfanylphenyl)methyl]cyclopropanamine
SMILESCCCCSc1cc(Br)ccc1CNC1CC1
InChIInChI=1S/C14H20BrNS/c1-2-3-8-17-14-9-12(15)5-4-11(14)10-16-13-6-7-13/h4-5,9,13,16H,2-3,6-8,10H2,1H3
InChIKeyWNUIYKBNHABDOF-UHFFFAOYSA-N
XLogP4.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(4-bromo-2-butylsulfanylphenyl)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

2-[5-bromo-2-[(cyclopropylamino)methyl]phenyl]sulfanylethanol
CID 63809624
N-[(4-bromo-2-butylsulfanylphenyl)methyl]propan-1-amine
CID 63808012
1-(4-bromo-2-pentylsulfanylphenyl)-N-methylmethanamine
CID 107761489
N-[[4-bromo-2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 63806540
3-[5-bromo-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 66129200
N-[(2-butylsulfanyl-6-chlorophenyl)methyl]cyclopropanamine
CID 63809780
5-bromo-N-butyl-N-cyclopropyl-2-[(cyclopropylamino)methyl]aniline
CID 63550990
N-[[4-bromo-2-(2,5-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 63805767
N-[(4-bromo-2-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine
CID 55240564
5-bromo-2-[(cyclopropylamino)methyl]-N-methyl-N-propylaniline
CID 43281873
1-(4-bromo-2-ethylsulfanylphenyl)-N-methylmethanamine
CID 63805885
N-[[5-bromo-2-(2-butoxyethoxy)phenyl]methyl]cyclopropanamine
CID 61482948

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-butylsulfanylphenyl)methyl]cyclopropanamine?
The IUPAC name of N-[(4-bromo-2-butylsulfanylphenyl)methyl]cyclopropanamine (CID 63809775) is N-[(4-bromo-2-butylsulfanylphenyl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(4-bromo-2-butylsulfanylphenyl)methyl]cyclopropanamine?
The canonical SMILES for N-[(4-bromo-2-butylsulfanylphenyl)methyl]cyclopropanamine is CCCCSc1cc(Br)ccc1CNC1CC1.
What is the InChIKey of N-[(4-bromo-2-butylsulfanylphenyl)methyl]cyclopropanamine?
The InChIKey is WNUIYKBNHABDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNS/c1-2-3-8-17-14-9-12(15)5-4-11(14)10-16-13-6-7-13/h4-5,9,13,16H,2-3,6-8,10H2,1H3.
What are the key properties of N-[(4-bromo-2-butylsulfanylphenyl)methyl]cyclopropanamine?
N-[(4-bromo-2-butylsulfanylphenyl)methyl]cyclopropanamine has a molecular weight of 314.29 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-butylsulfanylphenyl)methyl]cyclopropanamine is sourced from PubChem (CID 63809775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).