4-[(5-bromoquinolin-8-yl)methylamino]butanoic acid

C14H15BrN2O2 — CID 112617701

IUPAC4-[(5-bromoquinolin-8-yl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1ccc(Br)c2cccnc12
InChIInChI=1S/C14H15BrN2O2/c15-12-6-5-10(9-16-7-2-4-13(18)19)14-11(12)3-1-8-17-14/h1,3,5-6,8,16H,2,4,7,9H2,(H,18,19)
InChIKeyFBTLAXQNQIEWGY-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.95
Rot. Bonds6

About 4-[(5-bromoquinolin-8-yl)methylamino]butanoic acid

4-[(5-bromoquinolin-8-yl)methylamino]butanoic acid (PubChem CID 112617701) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 4-[(5-bromoquinolin-8-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5-bromoquinolin-8-yl)methylamino]butanoic acid
PubChem CID112617701
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name4-[(5-bromoquinolin-8-yl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1ccc(Br)c2cccnc12
InChIInChI=1S/C14H15BrN2O2/c15-12-6-5-10(9-16-7-2-4-13(18)19)14-11(12)3-1-8-17-14/h1,3,5-6,8,16H,2,4,7,9H2,(H,18,19)
InChIKeyFBTLAXQNQIEWGY-UHFFFAOYSA-N
XLogP2.95
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromoquinolin-8-yl)methyl]butan-1-amine
CID 112617660
5-[(5-bromoquinolin-8-yl)methylamino]pentan-2-ol
CID 107267644
N-[(5-bromoquinolin-8-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 115959068
N-[(5-bromoquinolin-8-yl)methyl]-3-methylbutan-1-amine
CID 112617661
N-[(5-bromoquinolin-8-yl)methyl]-2-(2-methoxyethoxy)ethanamine
CID 115959258
4-[[(5-bromoquinolin-8-yl)methylamino]methyl]phenol
CID 115968064
N-[(5-bromoquinolin-8-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 103943704
4-[(2-bromophenyl)methylamino]butanoic acid
CID 43473326
2-[(5-bromoquinolin-8-yl)methylamino]-N-(2-methoxyethyl)acetamide
CID 115967899
1-(5-bromoquinolin-8-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 115959018
N-[(5-bromoquinolin-8-yl)methyl]-3-methylsulfanylbutan-1-amine
CID 115968069
(2S)-2-[(5-bromoquinolin-8-yl)methylamino]-3-methylbutanoic acid
CID 120510503

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromoquinolin-8-yl)methylamino]butanoic acid?
The IUPAC name of 4-[(5-bromoquinolin-8-yl)methylamino]butanoic acid (CID 112617701) is 4-[(5-bromoquinolin-8-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(5-bromoquinolin-8-yl)methylamino]butanoic acid?
The canonical SMILES for 4-[(5-bromoquinolin-8-yl)methylamino]butanoic acid is O=C(O)CCCNCc1ccc(Br)c2cccnc12.
What is the InChIKey of 4-[(5-bromoquinolin-8-yl)methylamino]butanoic acid?
The InChIKey is FBTLAXQNQIEWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c15-12-6-5-10(9-16-7-2-4-13(18)19)14-11(12)3-1-8-17-14/h1,3,5-6,8,16H,2,4,7,9H2,(H,18,19).
What are the key properties of 4-[(5-bromoquinolin-8-yl)methylamino]butanoic acid?
4-[(5-bromoquinolin-8-yl)methylamino]butanoic acid has a molecular weight of 323.19 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromoquinolin-8-yl)methylamino]butanoic acid is sourced from PubChem (CID 112617701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).