N-[4-(4-bromo-2-chlorophenoxy)butyl]cyclopropanamine

C13H17BrClNO — CID 62485655

IUPACN-[4-(4-bromo-2-chlorophenoxy)butyl]cyclopropanamine
SMILESClc1cc(Br)ccc1OCCCCNC1CC1
InChIInChI=1S/C13H17BrClNO/c14-10-3-6-13(12(15)9-10)17-8-2-1-7-16-11-4-5-11/h3,6,9,11,16H,1-2,4-5,7-8H2
InChIKeyBFKGXSIMVUHSAC-UHFFFAOYSA-N
MW318.64 g/mol
LogP4.01
Rot. Bonds7

About N-[4-(4-bromo-2-chlorophenoxy)butyl]cyclopropanamine

N-[4-(4-bromo-2-chlorophenoxy)butyl]cyclopropanamine (PubChem CID 62485655) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is N-[4-(4-bromo-2-chlorophenoxy)butyl]cyclopropanamine.

Molecular Properties

Compound NameN-[4-(4-bromo-2-chlorophenoxy)butyl]cyclopropanamine
PubChem CID62485655
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC NameN-[4-(4-bromo-2-chlorophenoxy)butyl]cyclopropanamine
SMILESClc1cc(Br)ccc1OCCCCNC1CC1
InChIInChI=1S/C13H17BrClNO/c14-10-3-6-13(12(15)9-10)17-8-2-1-7-16-11-4-5-11/h3,6,9,11,16H,1-2,4-5,7-8H2
InChIKeyBFKGXSIMVUHSAC-UHFFFAOYSA-N
XLogP4.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 54.01
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-[5-(4-bromo-2-fluorophenoxy)pentyl]cyclopropanamine
CID 55077009
N-[2-(2-chloro-4-methylphenoxy)ethyl]cyclopropanamine
CID 62671091
N-[3-(2-chloro-4-fluorophenoxy)propyl]cyclopentanamine
CID 62598567
N-[4-(2,3-dichlorophenoxy)butyl]cyclopropanamine
CID 62451053
N-[[5-bromo-2-(4-methoxybutoxy)phenyl]methyl]cyclopropanamine
CID 104646884
1-(4-bromo-2-chlorophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol
CID 66336244
N-[4-(2,5-dimethylphenoxy)butyl]cyclopropanamine
CID 62454096
N-[4-(3-chloro-2-fluorophenoxy)butyl]cyclopropanamine
CID 116690398
N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-1-amine
CID 2297485
2-(4-bromo-2-chlorophenoxy)-N-ethylethanamine
CID 6459407
2-(4-bromo-2-chlorophenoxy)ethanol
CID 23090761
N-[4-(4-chlorophenoxy)butyl]cyclopropanamine
CID 62454256

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromo-2-chlorophenoxy)butyl]cyclopropanamine?
The IUPAC name of N-[4-(4-bromo-2-chlorophenoxy)butyl]cyclopropanamine (CID 62485655) is N-[4-(4-bromo-2-chlorophenoxy)butyl]cyclopropanamine.
What is the SMILES notation for N-[4-(4-bromo-2-chlorophenoxy)butyl]cyclopropanamine?
The canonical SMILES for N-[4-(4-bromo-2-chlorophenoxy)butyl]cyclopropanamine is Clc1cc(Br)ccc1OCCCCNC1CC1.
What is the InChIKey of N-[4-(4-bromo-2-chlorophenoxy)butyl]cyclopropanamine?
The InChIKey is BFKGXSIMVUHSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c14-10-3-6-13(12(15)9-10)17-8-2-1-7-16-11-4-5-11/h3,6,9,11,16H,1-2,4-5,7-8H2.
What are the key properties of N-[4-(4-bromo-2-chlorophenoxy)butyl]cyclopropanamine?
N-[4-(4-bromo-2-chlorophenoxy)butyl]cyclopropanamine has a molecular weight of 318.64 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromo-2-chlorophenoxy)butyl]cyclopropanamine is sourced from PubChem (CID 62485655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).