1-[2-(3-bromophenoxy)phenyl]-N-propylpropan-1-amine

C18H22BrNO — CID 115995564

IUPAC1-[2-(3-bromophenoxy)phenyl]-N-propylpropan-1-amine
SMILESCCCNC(CC)c1ccccc1Oc1cccc(Br)c1
InChIInChI=1S/C18H22BrNO/c1-3-12-20-17(4-2)16-10-5-6-11-18(16)21-15-9-7-8-14(19)13-15/h5-11,13,17,20H,3-4,12H2,1-2H3
InChIKeyWEOCUOIWHZUDNR-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.69
Rot. Bonds7

About 1-[2-(3-bromophenoxy)phenyl]-N-propylpropan-1-amine

1-[2-(3-bromophenoxy)phenyl]-N-propylpropan-1-amine (PubChem CID 115995564) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)phenyl]-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)phenyl]-N-propylpropan-1-amine
PubChem CID115995564
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC Name1-[2-(3-bromophenoxy)phenyl]-N-propylpropan-1-amine
SMILESCCCNC(CC)c1ccccc1Oc1cccc(Br)c1
InChIInChI=1S/C18H22BrNO/c1-3-12-20-17(4-2)16-10-5-6-11-18(16)21-15-9-7-8-14(19)13-15/h5-11,13,17,20H,3-4,12H2,1-2H3
InChIKeyWEOCUOIWHZUDNR-UHFFFAOYSA-N
XLogP5.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.28
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methoxyphenyl)-N-propylpropan-1-amine
CID 43279174
N-ethyl-1-[2-(3-ethylphenoxy)phenyl]propan-1-amine
CID 115995484
1-[2-(3-methoxyphenoxy)phenyl]-N-methylpropan-1-amine
CID 115995535
N-[1-[2-(3-fluorophenoxy)phenyl]ethyl]propan-1-amine
CID 43285606
1-[2-(4-bromo-3-methylphenoxy)phenyl]-N-methylpropan-1-amine
CID 115995748
N-[1-(4-bromo-2-phenoxyphenyl)ethyl]propan-1-amine
CID 82975716
1-[2-(2-propoxyethoxy)phenyl]-N-propylpropan-1-amine
CID 115995694
1-[2-(4-methylpentan-2-yloxy)phenyl]-N-propylpropan-1-amine
CID 115995505
1-[2-(3-fluoropropoxy)phenyl]-N-propylpropan-1-amine
CID 81106764
1-[2-(3-ethoxypropoxy)phenyl]-N-propylpropan-1-amine
CID 65176453
1-[2-(2,4-dibromophenoxy)phenyl]-N-methylpropan-1-amine
CID 115995706
1-[2-(4-bromo-3,5-dimethylphenoxy)phenyl]-N-methylpropan-1-amine
CID 107724832

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)phenyl]-N-propylpropan-1-amine?
The IUPAC name of 1-[2-(3-bromophenoxy)phenyl]-N-propylpropan-1-amine (CID 115995564) is 1-[2-(3-bromophenoxy)phenyl]-N-propylpropan-1-amine.
What is the SMILES notation for 1-[2-(3-bromophenoxy)phenyl]-N-propylpropan-1-amine?
The canonical SMILES for 1-[2-(3-bromophenoxy)phenyl]-N-propylpropan-1-amine is CCCNC(CC)c1ccccc1Oc1cccc(Br)c1.
What is the InChIKey of 1-[2-(3-bromophenoxy)phenyl]-N-propylpropan-1-amine?
The InChIKey is WEOCUOIWHZUDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-3-12-20-17(4-2)16-10-5-6-11-18(16)21-15-9-7-8-14(19)13-15/h5-11,13,17,20H,3-4,12H2,1-2H3.
What are the key properties of 1-[2-(3-bromophenoxy)phenyl]-N-propylpropan-1-amine?
1-[2-(3-bromophenoxy)phenyl]-N-propylpropan-1-amine has a molecular weight of 348.28 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenoxy)phenyl]-N-propylpropan-1-amine is sourced from PubChem (CID 115995564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).