(1S)-1-[4-[(5-bromo-3-pyridinyl)methoxy]phenyl]ethanamine

C14H15BrN2O — CID 113454075

IUPAC(1S)-1-[4-[(5-bromo-3-pyridinyl)methoxy]phenyl]ethanamine
SMILESC[C@H](N)c1ccc(OCc2cncc(Br)c2)cc1
InChIInChI=1S/C14H15BrN2O/c1-10(16)12-2-4-14(5-3-12)18-9-11-6-13(15)8-17-7-11/h2-8,10H,9,16H2,1H3/t10-/m0/s1
InChIKeyNQCMZJFRZOAKIE-JTQLQIEISA-N
MW307.19 g/mol
LogP3.44
Rot. Bonds4

About (1S)-1-[4-[(5-bromo-3-pyridinyl)methoxy]phenyl]ethanamine

(1S)-1-[4-[(5-bromo-3-pyridinyl)methoxy]phenyl]ethanamine (PubChem CID 113454075) has the molecular formula C14H15BrN2O and a molecular weight of 307.19 g/mol. Its IUPAC name is (1S)-1-[4-[(5-bromo-3-pyridinyl)methoxy]phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-[(5-bromo-3-pyridinyl)methoxy]phenyl]ethanamine
PubChem CID113454075
Molecular FormulaC14H15BrN2O
Molecular Weight307.19 g/mol
Exact Mass306.04
IUPAC Name(1S)-1-[4-[(5-bromo-3-pyridinyl)methoxy]phenyl]ethanamine
SMILESC[C@H](N)c1ccc(OCc2cncc(Br)c2)cc1
InChIInChI=1S/C14H15BrN2O/c1-10(16)12-2-4-14(5-3-12)18-9-11-6-13(15)8-17-7-11/h2-8,10H,9,16H2,1H3/t10-/m0/s1
InChIKeyNQCMZJFRZOAKIE-JTQLQIEISA-N
XLogP3.44
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(5-bromo-3-pyridinyl)methoxy]phenyl]propan-1-amine
CID 104796044
3-bromo-5-[(4-bromophenoxy)methyl]pyridine
CID 115580483
(1S)-1-[4-[(3-bromophenyl)methoxy]phenyl]ethanamine
CID 55190790
3-bromo-5-[(4-iodophenoxy)methyl]pyridine
CID 115582275
(1R)-1-[4-(pyridin-4-ylmethoxy)phenyl]ethanamine
CID 30072177
3-bromo-5-[[4-(2-methoxyethyl)phenoxy]methyl]pyridine
CID 115582278
[5-[(5-bromo-3-pyridinyl)methoxy]-2-pyridinyl]methanamine
CID 113454081
N-[[4-[(5-bromo-3-pyridinyl)methoxy]phenyl]methyl]ethanamine
CID 104796087
(1S)-1-[4-[(3,5-dimethylphenyl)methoxy]phenyl]ethanamine
CID 78933049
(1S)-1-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine
CID 28973753
(1R)-1-[4-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]ethanamine
CID 78933056
(1R)-1-[4-[(4-ethylphenyl)methoxy]phenyl]ethanamine
CID 63367548

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[(5-bromo-3-pyridinyl)methoxy]phenyl]ethanamine?
The IUPAC name of (1S)-1-[4-[(5-bromo-3-pyridinyl)methoxy]phenyl]ethanamine (CID 113454075) is (1S)-1-[4-[(5-bromo-3-pyridinyl)methoxy]phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-[(5-bromo-3-pyridinyl)methoxy]phenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-[(5-bromo-3-pyridinyl)methoxy]phenyl]ethanamine is C[C@H](N)c1ccc(OCc2cncc(Br)c2)cc1.
What is the InChIKey of (1S)-1-[4-[(5-bromo-3-pyridinyl)methoxy]phenyl]ethanamine?
The InChIKey is NQCMZJFRZOAKIE-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15BrN2O/c1-10(16)12-2-4-14(5-3-12)18-9-11-6-13(15)8-17-7-11/h2-8,10H,9,16H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-1-[4-[(5-bromo-3-pyridinyl)methoxy]phenyl]ethanamine?
(1S)-1-[4-[(5-bromo-3-pyridinyl)methoxy]phenyl]ethanamine has a molecular weight of 307.19 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[(5-bromo-3-pyridinyl)methoxy]phenyl]ethanamine is sourced from PubChem (CID 113454075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).