3-(2-bromophenoxy)-N-ethyl-3-phenylpropan-1-amine;formic acid

C18H22BrNO3 — CID 67845393

IUPAC3-(2-bromophenoxy)-N-ethyl-3-phenylpropan-1-amine;formic acid
SMILESCCNCCC(Oc1ccccc1Br)c1ccccc1.O=CO
InChIInChI=1S/C17H20BrNO.CH2O2/c1-2-19-13-12-16(14-8-4-3-5-9-14)20-17-11-7-6-10-15(17)18;2-1-3/h3-11,16,19H,2,12-13H2,1H3;1H,(H,2,3)
InChIKeyYTNRWVYBGKZMMU-UHFFFAOYSA-N
MW380.28 g/mol
LogP4.27
Rot. Bonds7

About 3-(2-bromophenoxy)-N-ethyl-3-phenylpropan-1-amine;formic acid

3-(2-bromophenoxy)-N-ethyl-3-phenylpropan-1-amine;formic acid (PubChem CID 67845393) has the molecular formula C18H22BrNO3 and a molecular weight of 380.28 g/mol. Its IUPAC name is 3-(2-bromophenoxy)-N-ethyl-3-phenylpropan-1-amine;formic acid.

Molecular Properties

Compound Name3-(2-bromophenoxy)-N-ethyl-3-phenylpropan-1-amine;formic acid
PubChem CID67845393
Molecular FormulaC18H22BrNO3
Molecular Weight380.28 g/mol
Exact Mass379.08
IUPAC Name3-(2-bromophenoxy)-N-ethyl-3-phenylpropan-1-amine;formic acid
SMILESCCNCCC(Oc1ccccc1Br)c1ccccc1.O=CO
InChIInChI=1S/C17H20BrNO.CH2O2/c1-2-19-13-12-16(14-8-4-3-5-9-14)20-17-11-7-6-10-15(17)18;2-1-3/h3-11,16,19H,2,12-13H2,1H3;1H,(H,2,3)
InChIKeyYTNRWVYBGKZMMU-UHFFFAOYSA-N
XLogP4.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[(2-ethoxy-3-pyridinyl)oxy]-N-ethyl-3-phenylpropan-1-amine
CID 122581769
1-(1-adamantyl)-3-[3-(2-bromophenoxy)-3-phenylpropyl]urea
CID 142708197
N-[3-(2-methylphenoxy)-3-phenylpropyl]propanamide
CID 90685594
2-(2-bromo-4-fluorophenoxy)-N-[2-(ethylamino)ethyl]-2-phenylacetamide
CID 119507598
N-[3-phenyl-3-[2-(trifluoromethyl)phenoxy]propyl]butan-1-amine
CID 19025855
N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;oxalic acid
CID 11609891
3-(2-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine
CID 19102986
4-(ethylamino)-1-phenylbutan-1-ol
CID 23009158
2-(1-phenylpentoxy)phenol
CID 67179241
2-(2-bromophenoxy)butanoic acid
CID 18786119
(3R)-N-methyl-3-phenyl-3-(2-propylsulfanylphenoxy)propan-1-amine
CID 11175584
hydron;3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine;chloride
CID 74765078

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenoxy)-N-ethyl-3-phenylpropan-1-amine;formic acid?
The IUPAC name of 3-(2-bromophenoxy)-N-ethyl-3-phenylpropan-1-amine;formic acid (CID 67845393) is 3-(2-bromophenoxy)-N-ethyl-3-phenylpropan-1-amine;formic acid.
What is the SMILES notation for 3-(2-bromophenoxy)-N-ethyl-3-phenylpropan-1-amine;formic acid?
The canonical SMILES for 3-(2-bromophenoxy)-N-ethyl-3-phenylpropan-1-amine;formic acid is CCNCCC(Oc1ccccc1Br)c1ccccc1.O=CO.
What is the InChIKey of 3-(2-bromophenoxy)-N-ethyl-3-phenylpropan-1-amine;formic acid?
The InChIKey is YTNRWVYBGKZMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO.CH2O2/c1-2-19-13-12-16(14-8-4-3-5-9-14)20-17-11-7-6-10-15(17)18;2-1-3/h3-11,16,19H,2,12-13H2,1H3;1H,(H,2,3).
What are the key properties of 3-(2-bromophenoxy)-N-ethyl-3-phenylpropan-1-amine;formic acid?
3-(2-bromophenoxy)-N-ethyl-3-phenylpropan-1-amine;formic acid has a molecular weight of 380.28 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenoxy)-N-ethyl-3-phenylpropan-1-amine;formic acid is sourced from PubChem (CID 67845393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).