3-[[1-(2-bromophenyl)butan-2-ylamino]methyl]benzoic acid

C18H20BrNO2 — CID 122031959

IUPAC3-[[1-(2-bromophenyl)butan-2-ylamino]methyl]benzoic acid
SMILESCCC(Cc1ccccc1Br)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C18H20BrNO2/c1-2-16(11-14-7-3-4-9-17(14)19)20-12-13-6-5-8-15(10-13)18(21)22/h3-10,16,20H,2,11-12H2,1H3,(H,21,22)
InChIKeyVBRHIZANPRKOEW-UHFFFAOYSA-N
MW362.27 g/mol
LogP4.26
Rot. Bonds7

About 3-[[1-(2-bromophenyl)butan-2-ylamino]methyl]benzoic acid

3-[[1-(2-bromophenyl)butan-2-ylamino]methyl]benzoic acid (PubChem CID 122031959) has the molecular formula C18H20BrNO2 and a molecular weight of 362.27 g/mol. Its IUPAC name is 3-[[1-(2-bromophenyl)butan-2-ylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-(2-bromophenyl)butan-2-ylamino]methyl]benzoic acid
PubChem CID122031959
Molecular FormulaC18H20BrNO2
Molecular Weight362.27 g/mol
Exact Mass361.07
IUPAC Name3-[[1-(2-bromophenyl)butan-2-ylamino]methyl]benzoic acid
SMILESCCC(Cc1ccccc1Br)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C18H20BrNO2/c1-2-16(11-14-7-3-4-9-17(14)19)20-12-13-6-5-8-15(10-13)18(21)22/h3-10,16,20H,2,11-12H2,1H3,(H,21,22)
InChIKeyVBRHIZANPRKOEW-UHFFFAOYSA-N
XLogP4.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-borono-2-[[2-(2-bromophenyl)acetyl]amino]ethyl]benzoic acid
CID 71011546
3-[[(2-methyl-2-phenylpentan-3-yl)amino]methyl]benzoic acid
CID 122031619
3-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]benzoic acid
CID 106191012
3-[[(3-methyl-3-phenylbutan-2-yl)amino]methyl]benzoic acid
CID 122030981
3-[[1-(3-bromophenyl)ethylamino]methyl]benzoic acid
CID 103241329
3-[(1-methoxyhexan-2-ylamino)methyl]benzoic acid
CID 122031553
3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 103256513
3-bromo-4-[(hexan-3-ylamino)methyl]benzoic acid
CID 103248438
3-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]benzoic acid
CID 103254218
1-(2-bromophenyl)-3-phenyl-N-propylpropan-2-amine
CID 60817947
4-[(pentan-3-ylamino)methyl]benzoic acid
CID 62216407
3-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzoic acid
CID 106350971

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-bromophenyl)butan-2-ylamino]methyl]benzoic acid?
The IUPAC name of 3-[[1-(2-bromophenyl)butan-2-ylamino]methyl]benzoic acid (CID 122031959) is 3-[[1-(2-bromophenyl)butan-2-ylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[1-(2-bromophenyl)butan-2-ylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[1-(2-bromophenyl)butan-2-ylamino]methyl]benzoic acid is CCC(Cc1ccccc1Br)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[1-(2-bromophenyl)butan-2-ylamino]methyl]benzoic acid?
The InChIKey is VBRHIZANPRKOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO2/c1-2-16(11-14-7-3-4-9-17(14)19)20-12-13-6-5-8-15(10-13)18(21)22/h3-10,16,20H,2,11-12H2,1H3,(H,21,22).
What are the key properties of 3-[[1-(2-bromophenyl)butan-2-ylamino]methyl]benzoic acid?
3-[[1-(2-bromophenyl)butan-2-ylamino]methyl]benzoic acid has a molecular weight of 362.27 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-bromophenyl)butan-2-ylamino]methyl]benzoic acid is sourced from PubChem (CID 122031959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).