2-(5-bromoquinolin-8-yl)-2-(butan-2-ylamino)acetic acid

C15H17BrN2O2 — CID 115959642

IUPAC2-(5-bromoquinolin-8-yl)-2-(butan-2-ylamino)acetic acid
SMILESCCC(C)NC(C(=O)O)c1ccc(Br)c2cccnc12
InChIInChI=1S/C15H17BrN2O2/c1-3-9(2)18-14(15(19)20)11-6-7-12(16)10-5-4-8-17-13(10)11/h4-9,14,18H,3H2,1-2H3,(H,19,20)
InChIKeyBTWHGCWEOPHOFR-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.51
Rot. Bonds5

About 2-(5-bromoquinolin-8-yl)-2-(butan-2-ylamino)acetic acid

2-(5-bromoquinolin-8-yl)-2-(butan-2-ylamino)acetic acid (PubChem CID 115959642) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 2-(5-bromoquinolin-8-yl)-2-(butan-2-ylamino)acetic acid.

Molecular Properties

Compound Name2-(5-bromoquinolin-8-yl)-2-(butan-2-ylamino)acetic acid
PubChem CID115959642
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name2-(5-bromoquinolin-8-yl)-2-(butan-2-ylamino)acetic acid
SMILESCCC(C)NC(C(=O)O)c1ccc(Br)c2cccnc12
InChIInChI=1S/C15H17BrN2O2/c1-3-9(2)18-14(15(19)20)11-6-7-12(16)10-5-4-8-17-13(10)11/h4-9,14,18H,3H2,1-2H3,(H,19,20)
InChIKeyBTWHGCWEOPHOFR-UHFFFAOYSA-N
XLogP3.51
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromoquinolin-8-yl)-hydroxymethyl]-3-methylbutanoic acid
CID 115960370
3-(5-bromoquinolin-8-yl)-3-(methylamino)propanamide
CID 112618609
(3R)-3-amino-3-(5-bromoquinolin-8-yl)propanamide
CID 103940793
(2S)-2-[(5-bromoquinolin-8-yl)methylamino]-3-methylbutanoic acid
CID 120510503
methyl 4-(5-bromoquinolin-8-yl)-4-hydroxy-2-methylbutanoate
CID 115960217
3-(5-bromoquinolin-8-yl)-3-(propylamino)propanamide
CID 115960567
1-(5-bromoquinolin-8-yl)-3-methylhexan-1-ol
CID 112618176
2-[(5-bromoquinolin-8-yl)methyl-methylamino]butanoic acid
CID 115960539
2-(butan-2-ylamino)-2-(2-ethylphenyl)acetic acid
CID 62414694
2-[(5-bromoquinolin-8-yl)methyl-butan-2-ylamino]acetic acid
CID 115960512
N-(5-bromoquinolin-8-yl)butanamide
CID 35287139
2-(2-bromo-4,5-dimethoxyphenyl)-2-(butan-2-ylamino)acetic acid
CID 61024269

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromoquinolin-8-yl)-2-(butan-2-ylamino)acetic acid?
The IUPAC name of 2-(5-bromoquinolin-8-yl)-2-(butan-2-ylamino)acetic acid (CID 115959642) is 2-(5-bromoquinolin-8-yl)-2-(butan-2-ylamino)acetic acid.
What is the SMILES notation for 2-(5-bromoquinolin-8-yl)-2-(butan-2-ylamino)acetic acid?
The canonical SMILES for 2-(5-bromoquinolin-8-yl)-2-(butan-2-ylamino)acetic acid is CCC(C)NC(C(=O)O)c1ccc(Br)c2cccnc12.
What is the InChIKey of 2-(5-bromoquinolin-8-yl)-2-(butan-2-ylamino)acetic acid?
The InChIKey is BTWHGCWEOPHOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-3-9(2)18-14(15(19)20)11-6-7-12(16)10-5-4-8-17-13(10)11/h4-9,14,18H,3H2,1-2H3,(H,19,20).
What are the key properties of 2-(5-bromoquinolin-8-yl)-2-(butan-2-ylamino)acetic acid?
2-(5-bromoquinolin-8-yl)-2-(butan-2-ylamino)acetic acid has a molecular weight of 337.22 g/mol, XLogP of 3.51, 5 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)-2-(butan-2-ylamino)acetic acid is sourced from PubChem (CID 115959642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).