4-[(1R,2S)-2-amino-1-(4-bromophenyl)propoxy]benzoic acid

C16H16BrNO3 — CID 126713985

IUPAC4-[(1R,2S)-2-amino-1-(4-bromophenyl)propoxy]benzoic acid
SMILESC[C@H](N)[C@H](Oc1ccc(C(=O)O)cc1)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO3/c1-10(18)15(11-2-6-13(17)7-3-11)21-14-8-4-12(5-9-14)16(19)20/h2-10,15H,18H2,1H3,(H,19,20)/t10-,15-/m0/s1
InChIKeyAXQHYDZXIVGSFP-BONVTDFDSA-N
MW350.21 g/mol
LogP3.61
Rot. Bonds5

About 4-[(1R,2S)-2-amino-1-(4-bromophenyl)propoxy]benzoic acid

4-[(1R,2S)-2-amino-1-(4-bromophenyl)propoxy]benzoic acid (PubChem CID 126713985) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 4-[(1R,2S)-2-amino-1-(4-bromophenyl)propoxy]benzoic acid.

Molecular Properties

Compound Name4-[(1R,2S)-2-amino-1-(4-bromophenyl)propoxy]benzoic acid
PubChem CID126713985
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name4-[(1R,2S)-2-amino-1-(4-bromophenyl)propoxy]benzoic acid
SMILESC[C@H](N)[C@H](Oc1ccc(C(=O)O)cc1)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO3/c1-10(18)15(11-2-6-13(17)7-3-11)21-14-8-4-12(5-9-14)16(19)20/h2-10,15H,18H2,1H3,(H,19,20)/t10-,15-/m0/s1
InChIKeyAXQHYDZXIVGSFP-BONVTDFDSA-N
XLogP3.61
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[amino-(4-bromophenyl)methyl]benzoic acid
CID 116938745
1-(4-bromophenyl)-1-(3-chloro-4-fluorophenoxy)propan-2-amine
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1-(4-bromophenyl)-1-(4-chloro-3-fluorophenoxy)propan-2-amine
CID 82716945
1-(4-bromophenyl)-1-(3-fluorophenoxy)propan-2-amine
CID 55015652
4-[2-(4-bromophenoxy)propanoylamino]benzoic acid
CID 18837971
4-bromobenzoic acid;copper
CID 67824318
4-[(1S)-1-phenylethoxy]benzoic acid
CID 28604848
1-(4-bromophenoxy)-1-(2-bromophenyl)propan-2-amine
CID 55022646
1-(4-bromo-3-methylphenoxy)-1-phenylpropan-2-amine
CID 83133006
(2R)-2-(4-bromophenoxy)propanamide
CID 974910
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
1-(4-butan-2-ylphenoxy)-1-phenylpropan-2-amine
CID 107663944

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-2-amino-1-(4-bromophenyl)propoxy]benzoic acid?
The IUPAC name of 4-[(1R,2S)-2-amino-1-(4-bromophenyl)propoxy]benzoic acid (CID 126713985) is 4-[(1R,2S)-2-amino-1-(4-bromophenyl)propoxy]benzoic acid.
What is the SMILES notation for 4-[(1R,2S)-2-amino-1-(4-bromophenyl)propoxy]benzoic acid?
The canonical SMILES for 4-[(1R,2S)-2-amino-1-(4-bromophenyl)propoxy]benzoic acid is C[C@H](N)[C@H](Oc1ccc(C(=O)O)cc1)c1ccc(Br)cc1.
What is the InChIKey of 4-[(1R,2S)-2-amino-1-(4-bromophenyl)propoxy]benzoic acid?
The InChIKey is AXQHYDZXIVGSFP-BONVTDFDSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-10(18)15(11-2-6-13(17)7-3-11)21-14-8-4-12(5-9-14)16(19)20/h2-10,15H,18H2,1H3,(H,19,20)/t10-,15-/m0/s1.
What are the key properties of 4-[(1R,2S)-2-amino-1-(4-bromophenyl)propoxy]benzoic acid?
4-[(1R,2S)-2-amino-1-(4-bromophenyl)propoxy]benzoic acid has a molecular weight of 350.21 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-amino-1-(4-bromophenyl)propoxy]benzoic acid is sourced from PubChem (CID 126713985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).