N-[2-(4-bromophenoxy)ethyl]-1-chloro-3-phenylpropan-2-amine

C17H19BrClNO — CID 65025362

IUPACN-[2-(4-bromophenoxy)ethyl]-1-chloro-3-phenylpropan-2-amine
SMILESClCC(Cc1ccccc1)NCCOc1ccc(Br)cc1
InChIInChI=1S/C17H19BrClNO/c18-15-6-8-17(9-7-15)21-11-10-20-16(13-19)12-14-4-2-1-3-5-14/h1-9,16,20H,10-13H2
InChIKeyCSQVHSRXHORQGS-UHFFFAOYSA-N
MW368.70 g/mol
LogP4.27
Rot. Bonds8

About N-[2-(4-bromophenoxy)ethyl]-1-chloro-3-phenylpropan-2-amine

N-[2-(4-bromophenoxy)ethyl]-1-chloro-3-phenylpropan-2-amine (PubChem CID 65025362) has the molecular formula C17H19BrClNO and a molecular weight of 368.70 g/mol. Its IUPAC name is N-[2-(4-bromophenoxy)ethyl]-1-chloro-3-phenylpropan-2-amine.

Molecular Properties

Compound NameN-[2-(4-bromophenoxy)ethyl]-1-chloro-3-phenylpropan-2-amine
PubChem CID65025362
Molecular FormulaC17H19BrClNO
Molecular Weight368.70 g/mol
Exact Mass367.03
IUPAC NameN-[2-(4-bromophenoxy)ethyl]-1-chloro-3-phenylpropan-2-amine
SMILESClCC(Cc1ccccc1)NCCOc1ccc(Br)cc1
InChIInChI=1S/C17H19BrClNO/c18-15-6-8-17(9-7-15)21-11-10-20-16(13-19)12-14-4-2-1-3-5-14/h1-9,16,20H,10-13H2
InChIKeyCSQVHSRXHORQGS-UHFFFAOYSA-N
XLogP4.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.70
LogP ≤ 54.27
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

N-[2-(4-bromophenoxy)ethyl]-2-chloro-1-phenylethanamine
CID 65025979
1-chloro-3-phenyl-N-(3-phenylpropyl)propan-2-amine
CID 65025981
(1R)-N-[2-(4-bromophenoxy)ethyl]-1-(2-chlorophenyl)ethanamine
CID 81379643
N-[(2-bromophenyl)methyl]-1-chloro-3-phenylpropan-2-amine
CID 65026156
N-(1-chloro-3-phenylpropan-2-yl)octan-1-amine
CID 65026152
5-bromo-N-(1-chloro-3-phenylpropan-2-yl)pyridin-2-amine
CID 65029483
N-[2-(3-bromophenoxy)ethyl]-1-phenylpropan-2-amine
CID 63011429
5-bromo-N-(1-chloro-3-phenylpropan-2-yl)pyrimidin-2-amine
CID 65029433
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenoxy)ethyl]-1-chloro-3-phenylpropan-2-amine?
The IUPAC name of N-[2-(4-bromophenoxy)ethyl]-1-chloro-3-phenylpropan-2-amine (CID 65025362) is N-[2-(4-bromophenoxy)ethyl]-1-chloro-3-phenylpropan-2-amine.
What is the SMILES notation for N-[2-(4-bromophenoxy)ethyl]-1-chloro-3-phenylpropan-2-amine?
The canonical SMILES for N-[2-(4-bromophenoxy)ethyl]-1-chloro-3-phenylpropan-2-amine is ClCC(Cc1ccccc1)NCCOc1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromophenoxy)ethyl]-1-chloro-3-phenylpropan-2-amine?
The InChIKey is CSQVHSRXHORQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNO/c18-15-6-8-17(9-7-15)21-11-10-20-16(13-19)12-14-4-2-1-3-5-14/h1-9,16,20H,10-13H2.
What are the key properties of N-[2-(4-bromophenoxy)ethyl]-1-chloro-3-phenylpropan-2-amine?
N-[2-(4-bromophenoxy)ethyl]-1-chloro-3-phenylpropan-2-amine has a molecular weight of 368.70 g/mol, XLogP of 4.27, 8 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]-1-chloro-3-phenylpropan-2-amine is sourced from PubChem (CID 65025362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).