6-[(5-bromo-2-pyridinyl)methylamino]-4-methylhexanoic acid

C13H19BrN2O2 — CID 104800428

IUPAC6-[(5-bromo-2-pyridinyl)methylamino]-4-methylhexanoic acid
SMILESCC(CCNCc1ccc(Br)cn1)CCC(=O)O
InChIInChI=1S/C13H19BrN2O2/c1-10(2-5-13(17)18)6-7-15-9-12-4-3-11(14)8-16-12/h3-4,8,10,15H,2,5-7,9H2,1H3,(H,17,18)
InChIKeyLATWWBNNZLFVKT-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.82
Rot. Bonds8

About 6-[(5-bromo-2-pyridinyl)methylamino]-4-methylhexanoic acid

6-[(5-bromo-2-pyridinyl)methylamino]-4-methylhexanoic acid (PubChem CID 104800428) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 6-[(5-bromo-2-pyridinyl)methylamino]-4-methylhexanoic acid.

Molecular Properties

Compound Name6-[(5-bromo-2-pyridinyl)methylamino]-4-methylhexanoic acid
PubChem CID104800428
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name6-[(5-bromo-2-pyridinyl)methylamino]-4-methylhexanoic acid
SMILESCC(CCNCc1ccc(Br)cn1)CCC(=O)O
InChIInChI=1S/C13H19BrN2O2/c1-10(2-5-13(17)18)6-7-15-9-12-4-3-11(14)8-16-12/h3-4,8,10,15H,2,5-7,9H2,1H3,(H,17,18)
InChIKeyLATWWBNNZLFVKT-UHFFFAOYSA-N
XLogP2.82
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.82
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

4-[(5-bromo-2-pyridinyl)methylamino]-1-methoxybutan-2-ol
CID 103876253
4-[(5-bromo-2-pyridinyl)methylamino]-4-oxobutanoic acid
CID 69336719
tert-butyl N-[2-[(5-bromo-2-pyridinyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245980
6-[(2,6-dichlorophenyl)methylamino]-4-methylhexanoic acid
CID 65289912
N-[(5-bromo-2-pyridinyl)methyl]-2-chloropropan-1-amine
CID 104811160
N-[(5-bromo-2-pyridinyl)methyl]-2-(2-methylpropoxy)ethanamine
CID 115626597
6-[(2-fluorophenyl)methylamino]-4-methylhexanoic acid
CID 65290029
6-[(5-ethylthiophen-2-yl)methylamino]-4-methylhexanoic acid
CID 65287603
6-(furan-2-ylmethylamino)-4-methylhexanoic acid
CID 65290191
6-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylamino]-4-methylhexanoic acid
CID 65287211
3-[(5-bromo-2-pyridinyl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 115626598
6-[(2,3-difluorophenyl)methylamino]-4-methylhexanoic acid
CID 65289896

Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromo-2-pyridinyl)methylamino]-4-methylhexanoic acid?
The IUPAC name of 6-[(5-bromo-2-pyridinyl)methylamino]-4-methylhexanoic acid (CID 104800428) is 6-[(5-bromo-2-pyridinyl)methylamino]-4-methylhexanoic acid.
What is the SMILES notation for 6-[(5-bromo-2-pyridinyl)methylamino]-4-methylhexanoic acid?
The canonical SMILES for 6-[(5-bromo-2-pyridinyl)methylamino]-4-methylhexanoic acid is CC(CCNCc1ccc(Br)cn1)CCC(=O)O.
What is the InChIKey of 6-[(5-bromo-2-pyridinyl)methylamino]-4-methylhexanoic acid?
The InChIKey is LATWWBNNZLFVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-10(2-5-13(17)18)6-7-15-9-12-4-3-11(14)8-16-12/h3-4,8,10,15H,2,5-7,9H2,1H3,(H,17,18).
What are the key properties of 6-[(5-bromo-2-pyridinyl)methylamino]-4-methylhexanoic acid?
6-[(5-bromo-2-pyridinyl)methylamino]-4-methylhexanoic acid has a molecular weight of 315.21 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromo-2-pyridinyl)methylamino]-4-methylhexanoic acid is sourced from PubChem (CID 104800428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).