2-[(2-bromophenyl)methyl]-4-methylpentanoic acid;hydrochloride

C13H18BrClO2 — CID 67084816

IUPAC2-[(2-bromophenyl)methyl]-4-methylpentanoic acid;hydrochloride
SMILESCC(C)CC(Cc1ccccc1Br)C(=O)O.Cl
InChIInChI=1S/C13H17BrO2.ClH/c1-9(2)7-11(13(15)16)8-10-5-3-4-6-12(10)14;/h3-6,9,11H,7-8H2,1-2H3,(H,15,16);1H
InChIKeyVMPOQZSOHFECBI-UHFFFAOYSA-N
MW321.64 g/mol
LogP4.16
Rot. Bonds5

About 2-[(2-bromophenyl)methyl]-4-methylpentanoic acid;hydrochloride

2-[(2-bromophenyl)methyl]-4-methylpentanoic acid;hydrochloride (PubChem CID 67084816) has the molecular formula C13H18BrClO2 and a molecular weight of 321.64 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-4-methylpentanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-4-methylpentanoic acid;hydrochloride
PubChem CID67084816
Molecular FormulaC13H18BrClO2
Molecular Weight321.64 g/mol
Exact Mass320.02
IUPAC Name2-[(2-bromophenyl)methyl]-4-methylpentanoic acid;hydrochloride
SMILESCC(C)CC(Cc1ccccc1Br)C(=O)O.Cl
InChIInChI=1S/C13H17BrO2.ClH/c1-9(2)7-11(13(15)16)8-10-5-3-4-6-12(10)14;/h3-6,9,11H,7-8H2,1-2H3,(H,15,16);1H
InChIKeyVMPOQZSOHFECBI-UHFFFAOYSA-N
XLogP4.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.64
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(2-bromophenyl)methyl]-4-methylhexanoic acid
CID 63401905
2-[(2-bromophenyl)methyl]-4-(3-methylbutoxy)butanoic acid
CID 61484392
2-[(2-bromophenyl)methyl]-3-ethoxypropanoic acid
CID 103984138
2-benzyl-4-methylpentanoic acid
CID 15416243
2-[(2-bromophenyl)methyl]-3-(3,5-difluorophenyl)propanoic acid
CID 105404757
(Z)-2-[(2-bromophenyl)methyl]-5-chloro-4-methylpent-4-enoic acid
CID 106439362
(2R)-2-[2-[(2-bromophenyl)methyl]butanoylamino]propanoic acid
CID 119370013
(2S)-2-amino-3-(2-bromophenyl)propanoic acid;hydrochloride
CID 51358157
2-[(2-bromophenyl)methyl]-5-butoxy-4-hydroxypentanoic acid
CID 107263651
2-[(2-bromophenoxy)methyl]-4-methylpentanoic acid
CID 117242120
(2R)-2-amino-3-(2-bromophenyl)propanoic acid
CID 7023575
2-[(2-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 156757857

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-4-methylpentanoic acid;hydrochloride?
The IUPAC name of 2-[(2-bromophenyl)methyl]-4-methylpentanoic acid;hydrochloride (CID 67084816) is 2-[(2-bromophenyl)methyl]-4-methylpentanoic acid;hydrochloride.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-4-methylpentanoic acid;hydrochloride?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-4-methylpentanoic acid;hydrochloride is CC(C)CC(Cc1ccccc1Br)C(=O)O.Cl.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-4-methylpentanoic acid;hydrochloride?
The InChIKey is VMPOQZSOHFECBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2.ClH/c1-9(2)7-11(13(15)16)8-10-5-3-4-6-12(10)14;/h3-6,9,11H,7-8H2,1-2H3,(H,15,16);1H.
What are the key properties of 2-[(2-bromophenyl)methyl]-4-methylpentanoic acid;hydrochloride?
2-[(2-bromophenyl)methyl]-4-methylpentanoic acid;hydrochloride has a molecular weight of 321.64 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-4-methylpentanoic acid;hydrochloride is sourced from PubChem (CID 67084816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).