3-(4-bromophenoxy)-N-[2-(4-chlorophenoxy)ethyl]propan-1-amine

C17H19BrClNO2 — CID 10548105

IUPAC3-(4-bromophenoxy)-N-[2-(4-chlorophenoxy)ethyl]propan-1-amine
SMILESClc1ccc(OCCNCCCOc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H19BrClNO2/c18-14-2-6-16(7-3-14)21-12-1-10-20-11-13-22-17-8-4-15(19)5-9-17/h2-9,20H,1,10-13H2
InChIKeyPFKZREOHDYTZJM-UHFFFAOYSA-N
MW384.70 g/mol
LogP4.54
Rot. Bonds9

About 3-(4-bromophenoxy)-N-[2-(4-chlorophenoxy)ethyl]propan-1-amine

3-(4-bromophenoxy)-N-[2-(4-chlorophenoxy)ethyl]propan-1-amine (PubChem CID 10548105) has the molecular formula C17H19BrClNO2 and a molecular weight of 384.70 g/mol. Its IUPAC name is 3-(4-bromophenoxy)-N-[2-(4-chlorophenoxy)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-(4-bromophenoxy)-N-[2-(4-chlorophenoxy)ethyl]propan-1-amine
PubChem CID10548105
Molecular FormulaC17H19BrClNO2
Molecular Weight384.70 g/mol
Exact Mass383.03
IUPAC Name3-(4-bromophenoxy)-N-[2-(4-chlorophenoxy)ethyl]propan-1-amine
SMILESClc1ccc(OCCNCCCOc2ccc(Br)cc2)cc1
InChIInChI=1S/C17H19BrClNO2/c18-14-2-6-16(7-3-14)21-12-1-10-20-11-13-22-17-8-4-15(19)5-9-17/h2-9,20H,1,10-13H2
InChIKeyPFKZREOHDYTZJM-UHFFFAOYSA-N
XLogP4.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.70
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-Chloro-phenoxy)-ethyl]-(3-phenoxy-propyl)-amine
CID 10315310
[2-(3-Chloro-phenoxy)-ethyl]-(3-phenoxy-propyl)-amine
CID 10733406
[2-(4-Chloro-phenoxy)-ethyl]-[3-(4-fluoro-phenoxy)-propyl]-amine
CID 10734727
[2-(2-Chloro-phenoxy)-ethyl]-(3-phenoxy-propyl)-amine
CID 10780942
3-(2-bromo-4-chlorophenoxy)-N-(3-methoxypropyl)-1-propanamine
CID 2581608
1-[2-(4-Chlorophenoxy)ethylamino]-3-phenoxypropan-2-ol
CID 9883612
(s)-3-[2-(4-Bromo-phenoxy)-4-chloro-phenoxy]-pyrrolidine
CID 58405096
3-[5-Bromo-2-(4-chloro-phenoxy)-phenoxy]-azetidine
CID 58405167
Cambridge id 7004535
CID 2297081
4-(3-(2-Bromo-4-chlorophenoxy)propyl)morpholine
CID 2297350
4-(3-(4-Bromo-2-chlorophenoxy)propyl)morpholine
CID 2299295
Cambridge id 7013465
CID 2299605

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenoxy)-N-[2-(4-chlorophenoxy)ethyl]propan-1-amine?
The IUPAC name of 3-(4-bromophenoxy)-N-[2-(4-chlorophenoxy)ethyl]propan-1-amine (CID 10548105) is 3-(4-bromophenoxy)-N-[2-(4-chlorophenoxy)ethyl]propan-1-amine.
What is the SMILES notation for 3-(4-bromophenoxy)-N-[2-(4-chlorophenoxy)ethyl]propan-1-amine?
The canonical SMILES for 3-(4-bromophenoxy)-N-[2-(4-chlorophenoxy)ethyl]propan-1-amine is Clc1ccc(OCCNCCCOc2ccc(Br)cc2)cc1.
What is the InChIKey of 3-(4-bromophenoxy)-N-[2-(4-chlorophenoxy)ethyl]propan-1-amine?
The InChIKey is PFKZREOHDYTZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNO2/c18-14-2-6-16(7-3-14)21-12-1-10-20-11-13-22-17-8-4-15(19)5-9-17/h2-9,20H,1,10-13H2.
What are the key properties of 3-(4-bromophenoxy)-N-[2-(4-chlorophenoxy)ethyl]propan-1-amine?
3-(4-bromophenoxy)-N-[2-(4-chlorophenoxy)ethyl]propan-1-amine has a molecular weight of 384.70 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenoxy)-N-[2-(4-chlorophenoxy)ethyl]propan-1-amine is sourced from PubChem (CID 10548105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).