2-[(5-bromoquinolin-8-yl)-hydroxymethyl]-3-methylbutanoic acid

C15H16BrNO3 — CID 115960370

IUPAC2-[(5-bromoquinolin-8-yl)-hydroxymethyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C(O)c1ccc(Br)c2cccnc12
InChIInChI=1S/C15H16BrNO3/c1-8(2)12(15(19)20)14(18)10-5-6-11(16)9-4-3-7-17-13(9)10/h3-8,12,14,18H,1-2H3,(H,19,20)
InChIKeyVGNWPXGKXILHKU-UHFFFAOYSA-N
MW338.20 g/mol
LogP3.39
Rot. Bonds4

About 2-[(5-bromoquinolin-8-yl)-hydroxymethyl]-3-methylbutanoic acid

2-[(5-bromoquinolin-8-yl)-hydroxymethyl]-3-methylbutanoic acid (PubChem CID 115960370) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is 2-[(5-bromoquinolin-8-yl)-hydroxymethyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(5-bromoquinolin-8-yl)-hydroxymethyl]-3-methylbutanoic acid
PubChem CID115960370
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name2-[(5-bromoquinolin-8-yl)-hydroxymethyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C(O)c1ccc(Br)c2cccnc12
InChIInChI=1S/C15H16BrNO3/c1-8(2)12(15(19)20)14(18)10-5-6-11(16)9-4-3-7-17-13(9)10/h3-8,12,14,18H,1-2H3,(H,19,20)
InChIKeyVGNWPXGKXILHKU-UHFFFAOYSA-N
XLogP3.39
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromoquinolin-8-yl)-2-(butan-2-ylamino)acetic acid
CID 115959642
methyl 4-(5-bromoquinolin-8-yl)-4-hydroxy-2-methylbutanoate
CID 115960217
2-[(2-bromophenyl)-hydroxymethyl]-3-methylbutanoic acid
CID 62398436
(5-bromoquinolin-8-yl)-cyclopentylmethanol
CID 112618124
(3R)-3-amino-3-(5-bromoquinolin-8-yl)propanamide
CID 103940793
(2S)-2-[(5-bromoquinolin-8-yl)methylamino]-3-methylbutanoic acid
CID 120510503
1-(5-bromoquinolin-8-yl)-3-methylhexan-1-ol
CID 112618176
3-(5-bromoquinolin-8-yl)-3-(methylamino)propanamide
CID 112618609
8-bromo-5-propan-2-ylquinoline
CID 22716768
(5-bromoquinolin-8-yl)-(1,1-dioxothiolan-3-yl)methanol
CID 115960199
1-(5-bromoquinolin-8-yl)-2-propoxyethanol
CID 112618151
2-bromo-2-(5-bromoquinolin-8-yl)acetonitrile
CID 112618353

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromoquinolin-8-yl)-hydroxymethyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(5-bromoquinolin-8-yl)-hydroxymethyl]-3-methylbutanoic acid (CID 115960370) is 2-[(5-bromoquinolin-8-yl)-hydroxymethyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(5-bromoquinolin-8-yl)-hydroxymethyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(5-bromoquinolin-8-yl)-hydroxymethyl]-3-methylbutanoic acid is CC(C)C(C(=O)O)C(O)c1ccc(Br)c2cccnc12.
What is the InChIKey of 2-[(5-bromoquinolin-8-yl)-hydroxymethyl]-3-methylbutanoic acid?
The InChIKey is VGNWPXGKXILHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-8(2)12(15(19)20)14(18)10-5-6-11(16)9-4-3-7-17-13(9)10/h3-8,12,14,18H,1-2H3,(H,19,20).
What are the key properties of 2-[(5-bromoquinolin-8-yl)-hydroxymethyl]-3-methylbutanoic acid?
2-[(5-bromoquinolin-8-yl)-hydroxymethyl]-3-methylbutanoic acid has a molecular weight of 338.20 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromoquinolin-8-yl)-hydroxymethyl]-3-methylbutanoic acid is sourced from PubChem (CID 115960370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).