N-[2-(4-bromophenoxy)ethyl]-2-chloro-1-phenylethanamine

C16H17BrClNO — CID 65025979

IUPACN-[2-(4-bromophenoxy)ethyl]-2-chloro-1-phenylethanamine
SMILESClCC(NCCOc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C16H17BrClNO/c17-14-6-8-15(9-7-14)20-11-10-19-16(12-18)13-4-2-1-3-5-13/h1-9,16,19H,10-12H2
InChIKeyCDTRXDDLTLNKAB-UHFFFAOYSA-N
MW354.68 g/mol
LogP4.40
Rot. Bonds7

About N-[2-(4-bromophenoxy)ethyl]-2-chloro-1-phenylethanamine

N-[2-(4-bromophenoxy)ethyl]-2-chloro-1-phenylethanamine (PubChem CID 65025979) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is N-[2-(4-bromophenoxy)ethyl]-2-chloro-1-phenylethanamine.

Molecular Properties

Compound NameN-[2-(4-bromophenoxy)ethyl]-2-chloro-1-phenylethanamine
PubChem CID65025979
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC NameN-[2-(4-bromophenoxy)ethyl]-2-chloro-1-phenylethanamine
SMILESClCC(NCCOc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C16H17BrClNO/c17-14-6-8-15(9-7-14)20-11-10-19-16(12-18)13-4-2-1-3-5-13/h1-9,16,19H,10-12H2
InChIKeyCDTRXDDLTLNKAB-UHFFFAOYSA-N
XLogP4.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.68
LogP ≤ 54.40
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'}

Analyze N-[2-(4-bromophenoxy)ethyl]-2-chloro-1-phenylethanamine 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-bromophenoxy)ethyl]-1-chloro-3-phenylpropan-2-amine
CID 65025362
N-[2-(4-bromophenoxy)ethyl]-1-(3-chlorophenyl)ethanamine
CID 63491866
(1R)-N-[2-(4-bromophenoxy)ethyl]-1-(2-chlorophenyl)ethanamine
CID 81379643
(1S)-1-(3-bromophenyl)-N-(2-phenoxyethyl)ethanamine
CID 81381212
N-[2-(4-bromophenoxy)ethyl]-1-(2-methylphenyl)ethanamine
CID 63490336
N-[2-(4-bromophenoxy)ethyl]-3,3-dimethylbutan-2-amine
CID 113236178
N-[2-(4-bromophenoxy)ethyl]-1-methoxypropan-2-amine
CID 60688516
(1R)-N-[2-(4-bromophenoxy)ethyl]-1-(2-methoxyphenyl)ethanamine
CID 81390396
N-(2-chloro-1-phenylethyl)-2,2,2-trifluoroethanamine
CID 65025465
N-[2-(4-ethoxyphenoxy)ethyl]-1-phenylethanamine
CID 112798597
1-bromo-4-[4-chloro-3-(chloromethyl)-3-phenylbutoxy]benzene
CID 79446583
1-(4-ethylphenyl)-N-(2-phenoxyethyl)propan-1-amine
CID 63453795

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenoxy)ethyl]-2-chloro-1-phenylethanamine?
The IUPAC name of N-[2-(4-bromophenoxy)ethyl]-2-chloro-1-phenylethanamine (CID 65025979) is N-[2-(4-bromophenoxy)ethyl]-2-chloro-1-phenylethanamine.
What is the SMILES notation for N-[2-(4-bromophenoxy)ethyl]-2-chloro-1-phenylethanamine?
The canonical SMILES for N-[2-(4-bromophenoxy)ethyl]-2-chloro-1-phenylethanamine is ClCC(NCCOc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of N-[2-(4-bromophenoxy)ethyl]-2-chloro-1-phenylethanamine?
The InChIKey is CDTRXDDLTLNKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO/c17-14-6-8-15(9-7-14)20-11-10-19-16(12-18)13-4-2-1-3-5-13/h1-9,16,19H,10-12H2.
What are the key properties of N-[2-(4-bromophenoxy)ethyl]-2-chloro-1-phenylethanamine?
N-[2-(4-bromophenoxy)ethyl]-2-chloro-1-phenylethanamine has a molecular weight of 354.68 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenoxy)ethyl]-2-chloro-1-phenylethanamine is sourced from PubChem (CID 65025979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).