(1S)-1-[3-bromo-4-(4-propoxyphenoxy)phenyl]ethanamine

C17H20BrNO2 — CID 63532122

IUPAC(1S)-1-[3-bromo-4-(4-propoxyphenoxy)phenyl]ethanamine
SMILESCCCOc1ccc(Oc2ccc([C@H](C)N)cc2Br)cc1
InChIInChI=1S/C17H20BrNO2/c1-3-10-20-14-5-7-15(8-6-14)21-17-9-4-13(12(2)19)11-16(17)18/h4-9,11-12H,3,10,19H2,1-2H3/t12-/m0/s1
InChIKeyMVXVRYAUJHJLLT-LBPRGKRZSA-N
MW350.26 g/mol
LogP5.05
Rot. Bonds6

About (1S)-1-[3-bromo-4-(4-propoxyphenoxy)phenyl]ethanamine

(1S)-1-[3-bromo-4-(4-propoxyphenoxy)phenyl]ethanamine (PubChem CID 63532122) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is (1S)-1-[3-bromo-4-(4-propoxyphenoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-bromo-4-(4-propoxyphenoxy)phenyl]ethanamine
PubChem CID63532122
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name(1S)-1-[3-bromo-4-(4-propoxyphenoxy)phenyl]ethanamine
SMILESCCCOc1ccc(Oc2ccc([C@H](C)N)cc2Br)cc1
InChIInChI=1S/C17H20BrNO2/c1-3-10-20-14-5-7-15(8-6-14)21-17-9-4-13(12(2)19)11-16(17)18/h4-9,11-12H,3,10,19H2,1-2H3/t12-/m0/s1
InChIKeyMVXVRYAUJHJLLT-LBPRGKRZSA-N
XLogP5.05
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.26
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[3-bromo-4-(4-ethoxyphenoxy)phenyl]ethanamine
CID 78937841
[4-[4-[(1R)-1-aminoethyl]-2-bromophenoxy]phenyl]methanol
CID 78938273
2-[4-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol
CID 107709115
(1S)-1-[3-bromo-4-(2-bromo-4-methoxyphenoxy)phenyl]ethanamine
CID 104707913
(1S)-1-[3-bromo-4-[(6-methyl-3-pyridinyl)oxy]phenyl]ethanamine
CID 78938373
1-[4-(2-bromo-4-fluorophenoxy)phenyl]ethanamine
CID 43189121
(1R)-1-[3-bromo-4-(3,5-dichlorophenoxy)phenyl]ethanamine
CID 78944452
(1R)-1-[3-bromo-4-(2-ethoxyethoxy)phenyl]ethanamine
CID 78937706
1-[3-bromo-4-(2-methoxyethoxy)phenyl]ethanamine
CID 62911727
(1R)-1-[3-bromo-4-(3-methoxyphenoxy)phenyl]ethanamine
CID 78937846
1-[3-bromo-4-(3-methoxyphenoxy)phenyl]ethanamine
CID 62911214
1-(3-bromo-4-propoxyphenyl)-3-methylbutan-1-amine
CID 113438084

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-4-(4-propoxyphenoxy)phenyl]ethanamine?
The IUPAC name of (1S)-1-[3-bromo-4-(4-propoxyphenoxy)phenyl]ethanamine (CID 63532122) is (1S)-1-[3-bromo-4-(4-propoxyphenoxy)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-bromo-4-(4-propoxyphenoxy)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-bromo-4-(4-propoxyphenoxy)phenyl]ethanamine is CCCOc1ccc(Oc2ccc([C@H](C)N)cc2Br)cc1.
What is the InChIKey of (1S)-1-[3-bromo-4-(4-propoxyphenoxy)phenyl]ethanamine?
The InChIKey is MVXVRYAUJHJLLT-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-3-10-20-14-5-7-15(8-6-14)21-17-9-4-13(12(2)19)11-16(17)18/h4-9,11-12H,3,10,19H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-1-[3-bromo-4-(4-propoxyphenoxy)phenyl]ethanamine?
(1S)-1-[3-bromo-4-(4-propoxyphenoxy)phenyl]ethanamine has a molecular weight of 350.26 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-4-(4-propoxyphenoxy)phenyl]ethanamine is sourced from PubChem (CID 63532122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).