N-[1-(4-bromo-2-phenoxyphenyl)ethyl]propan-1-amine

C17H20BrNO — CID 82975716

IUPACN-[1-(4-bromo-2-phenoxyphenyl)ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Br)cc1Oc1ccccc1
InChIInChI=1S/C17H20BrNO/c1-3-11-19-13(2)16-10-9-14(18)12-17(16)20-15-7-5-4-6-8-15/h4-10,12-13,19H,3,11H2,1-2H3
InChIKeyPDCFSMPODVUHMR-UHFFFAOYSA-N
MW334.26 g/mol
LogP5.30
Rot. Bonds6

About N-[1-(4-bromo-2-phenoxyphenyl)ethyl]propan-1-amine

N-[1-(4-bromo-2-phenoxyphenyl)ethyl]propan-1-amine (PubChem CID 82975716) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is N-[1-(4-bromo-2-phenoxyphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromo-2-phenoxyphenyl)ethyl]propan-1-amine
PubChem CID82975716
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC NameN-[1-(4-bromo-2-phenoxyphenyl)ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Br)cc1Oc1ccccc1
InChIInChI=1S/C17H20BrNO/c1-3-11-19-13(2)16-10-9-14(18)12-17(16)20-15-7-5-4-6-8-15/h4-10,12-13,19H,3,11H2,1-2H3
InChIKeyPDCFSMPODVUHMR-UHFFFAOYSA-N
XLogP5.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.26
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-[2-(5-bromo-2-fluorophenoxy)phenyl]ethyl]propan-1-amine
CID 114673781
1-[5-bromo-2-[1-(propylamino)ethyl]phenoxy]propan-2-ol
CID 102947867
N-[1-[3-(5-bromo-2-methylphenoxy)phenyl]ethyl]propan-1-amine
CID 107284781
1-[4-bromo-2-(3-fluorophenoxy)phenyl]-N-ethylethanamine
CID 82975645
1-[4-bromo-2-(3,4-dichlorophenoxy)phenyl]-N-ethylethanamine
CID 82956082
N-[1-[2-(4-fluorophenoxy)phenyl]ethyl]propan-1-amine
CID 43285515
N-[1-[4-bromo-2-(furan-2-ylmethoxy)phenyl]ethyl]propan-1-amine
CID 82975485
N-[1-[2-(4-iodophenoxy)phenyl]ethyl]propan-1-amine
CID 43285908
5-bromo-2-[1-(propylamino)ethyl]phenol
CID 82976016
N-[1-[2-(3-fluorophenoxy)phenyl]ethyl]propan-1-amine
CID 43285606
N-[1-[4-bromo-2-(cyclobutylmethoxy)phenyl]ethyl]propan-1-amine
CID 102947868
1-[4-bromo-2-(2-methylsulfanylphenoxy)phenyl]-N-ethylethanamine
CID 82953588

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-2-phenoxyphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(4-bromo-2-phenoxyphenyl)ethyl]propan-1-amine (CID 82975716) is N-[1-(4-bromo-2-phenoxyphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-bromo-2-phenoxyphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-bromo-2-phenoxyphenyl)ethyl]propan-1-amine is CCCNC(C)c1ccc(Br)cc1Oc1ccccc1.
What is the InChIKey of N-[1-(4-bromo-2-phenoxyphenyl)ethyl]propan-1-amine?
The InChIKey is PDCFSMPODVUHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-3-11-19-13(2)16-10-9-14(18)12-17(16)20-15-7-5-4-6-8-15/h4-10,12-13,19H,3,11H2,1-2H3.
What are the key properties of N-[1-(4-bromo-2-phenoxyphenyl)ethyl]propan-1-amine?
N-[1-(4-bromo-2-phenoxyphenyl)ethyl]propan-1-amine has a molecular weight of 334.26 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-2-phenoxyphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 82975716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).