2-(4-bromophenoxy)-N-[[1-(chloromethyl)cyclopropyl]methyl]ethanamine

C13H17BrClNO — CID 115455603

IUPAC2-(4-bromophenoxy)-N-[[1-(chloromethyl)cyclopropyl]methyl]ethanamine
SMILESClCC1(CNCCOc2ccc(Br)cc2)CC1
InChIInChI=1S/C13H17BrClNO/c14-11-1-3-12(4-2-11)17-8-7-16-10-13(9-15)5-6-13/h1-4,16H,5-10H2
InChIKeyDAFBQFOOCAVEHR-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.44
Rot. Bonds7

About 2-(4-bromophenoxy)-N-[[1-(chloromethyl)cyclopropyl]methyl]ethanamine

2-(4-bromophenoxy)-N-[[1-(chloromethyl)cyclopropyl]methyl]ethanamine (PubChem CID 115455603) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[[1-(chloromethyl)cyclopropyl]methyl]ethanamine.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[[1-(chloromethyl)cyclopropyl]methyl]ethanamine
PubChem CID115455603
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC Name2-(4-bromophenoxy)-N-[[1-(chloromethyl)cyclopropyl]methyl]ethanamine
SMILESClCC1(CNCCOc2ccc(Br)cc2)CC1
InChIInChI=1S/C13H17BrClNO/c14-11-1-3-12(4-2-11)17-8-7-16-10-13(9-15)5-6-13/h1-4,16H,5-10H2
InChIKeyDAFBQFOOCAVEHR-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-[[2-(4-bromophenoxy)ethylamino]methyl]cyclopropyl]methanol
CID 113313278
2-(3-bromophenoxy)-N-[(1-ethylcyclopropyl)methyl]ethanamine
CID 114099923
N-[[1-[2-(4-bromophenoxy)ethyl]cyclopropyl]methyl]propan-2-amine
CID 66026893
5-bromo-N-[2-(4-bromophenoxy)ethyl]pentan-1-amine
CID 107320366
N-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-en-1-amine
CID 63516544
N-[2-(4-bromophenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 62572745
2-[2-(4-bromophenoxy)ethylamino]acetic acid
CID 43466024
3-[2-(4-bromophenoxy)ethylamino]-2,2-dimethylpropan-1-ol
CID 113293890
N-[[3-[2-(4-bromophenoxy)ethyl]oxolan-3-yl]methyl]ethanamine
CID 62719737
N'-hydroxy-2-[1-[(2-phenoxyethylamino)methyl]cyclopropyl]ethanimidamide
CID 77070663
1-[(2-phenoxyethylamino)methyl]cyclopentan-1-ol
CID 65111917
N-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-yn-1-amine
CID 62597207

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[[1-(chloromethyl)cyclopropyl]methyl]ethanamine?
The IUPAC name of 2-(4-bromophenoxy)-N-[[1-(chloromethyl)cyclopropyl]methyl]ethanamine (CID 115455603) is 2-(4-bromophenoxy)-N-[[1-(chloromethyl)cyclopropyl]methyl]ethanamine.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[[1-(chloromethyl)cyclopropyl]methyl]ethanamine?
The canonical SMILES for 2-(4-bromophenoxy)-N-[[1-(chloromethyl)cyclopropyl]methyl]ethanamine is ClCC1(CNCCOc2ccc(Br)cc2)CC1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[[1-(chloromethyl)cyclopropyl]methyl]ethanamine?
The InChIKey is DAFBQFOOCAVEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c14-11-1-3-12(4-2-11)17-8-7-16-10-13(9-15)5-6-13/h1-4,16H,5-10H2.
What are the key properties of 2-(4-bromophenoxy)-N-[[1-(chloromethyl)cyclopropyl]methyl]ethanamine?
2-(4-bromophenoxy)-N-[[1-(chloromethyl)cyclopropyl]methyl]ethanamine has a molecular weight of 318.64 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[[1-(chloromethyl)cyclopropyl]methyl]ethanamine is sourced from PubChem (CID 115455603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).