(1S)-1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine

C17H20BrNO — CID 102947124

IUPAC(1S)-1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine
SMILESC[C@H](N)c1ccc(Br)cc1OCCCc1ccccc1
InChIInChI=1S/C17H20BrNO/c1-13(19)16-10-9-15(18)12-17(16)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11,19H2,1H3/t13-/m0/s1
InChIKeyBQLDAIVWYYBLBO-ZDUSSCGKSA-N
MW334.26 g/mol
LogP4.48
Rot. Bonds6

About (1S)-1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine

(1S)-1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine (PubChem CID 102947124) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is (1S)-1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine
PubChem CID102947124
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name(1S)-1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine
SMILESC[C@H](N)c1ccc(Br)cc1OCCCc1ccccc1
InChIInChI=1S/C17H20BrNO/c1-13(19)16-10-9-15(18)12-17(16)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11,19H2,1H3/t13-/m0/s1
InChIKeyBQLDAIVWYYBLBO-ZDUSSCGKSA-N
XLogP4.48
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine
CID 82975806
(1R)-1-[5-bromo-2-(4-phenylbutoxy)phenyl]ethanamine
CID 104893814
(1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine
CID 102946886
1-[4-bromo-2-(2-fluoroethoxy)phenyl]ethanamine
CID 102946431
(1R)-1-(4-bromo-2-heptoxyphenyl)ethanamine
CID 102946514
1-[4-bromo-2-(2-pyridin-3-ylethoxy)phenyl]ethanamine
CID 102946417
(1S)-1-[4-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 102947179
(1S)-1-[4-bromo-2-(2-thiophen-2-ylethoxy)phenyl]ethanamine
CID 102947209
4-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]butan-2-ol
CID 102947266
1-[4-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine
CID 102946275
1-[5-chloro-2-(3-phenylpropoxy)phenyl]ethanamine
CID 62074214
(1R)-1-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanamine
CID 102946902

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine?
The IUPAC name of (1S)-1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine (CID 102947124) is (1S)-1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine is C[C@H](N)c1ccc(Br)cc1OCCCc1ccccc1.
What is the InChIKey of (1S)-1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine?
The InChIKey is BQLDAIVWYYBLBO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-13(19)16-10-9-15(18)12-17(16)20-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13H,5,8,11,19H2,1H3/t13-/m0/s1.
What are the key properties of (1S)-1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine?
(1S)-1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine has a molecular weight of 334.26 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine is sourced from PubChem (CID 102947124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).