4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid

C16H16BrNO2 — CID 81353874

IUPAC4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
SMILESC[C@@H](NCc1ccc(C(=O)O)cc1)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO2/c1-11(13-6-8-15(17)9-7-13)18-10-12-2-4-14(5-3-12)16(19)20/h2-9,11,18H,10H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeyDSSRKHJXUDEABN-LLVKDONJSA-N
MW334.21 g/mol
LogP4.00
Rot. Bonds5

About 4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid

4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid (PubChem CID 81353874) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
PubChem CID81353874
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
SMILESC[C@@H](NCc1ccc(C(=O)O)cc1)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO2/c1-11(13-6-8-15(17)9-7-13)18-10-12-2-4-14(5-3-12)16(19)20/h2-9,11,18H,10H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeyDSSRKHJXUDEABN-LLVKDONJSA-N
XLogP4.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
CID 81354918
methyl 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoate
CID 81356687
4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzoic acid
CID 65347964
(1S)-N-[(4-bromophenyl)methyl]-1-phenylethanamine
CID 966918
1-(4-bromophenyl)-N-[(4-ethylphenyl)methyl]ethanamine
CID 60658167
(1S)-N-[(4-bromophenyl)methyl]-1-phenylethanamine;hydrochloride
CID 172883048
4-[[1-(4-propoxyphenyl)ethylamino]methyl]benzoic acid
CID 122030771
(1R)-N-[(4-bromophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 28622733
1-(4-bromophenyl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 43178104
4-[1-[(4-bromophenyl)methylamino]ethyl]benzenesulfonamide
CID 43426311
4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]benzoic acid
CID 81366062
4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid
CID 62216414

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid (CID 81353874) is 4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid is C[C@@H](NCc1ccc(C(=O)O)cc1)c1ccc(Br)cc1.
What is the InChIKey of 4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid?
The InChIKey is DSSRKHJXUDEABN-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-11(13-6-8-15(17)9-7-13)18-10-12-2-4-14(5-3-12)16(19)20/h2-9,11,18H,10H2,1H3,(H,19,20)/t11-/m1/s1.
What are the key properties of 4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid?
4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid has a molecular weight of 334.21 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 81353874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).