6-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2-methylheptanoic acid

C13H22ClN3O2 — CID 65288998

IUPAC6-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2-methylheptanoic acid
SMILESCC(CCCC(C)C(=O)O)NCc1ncc(Cl)n1C
InChIInChI=1S/C13H22ClN3O2/c1-9(13(18)19)5-4-6-10(2)15-8-12-16-7-11(14)17(12)3/h7,9-10,15H,4-6,8H2,1-3H3,(H,18,19)
InChIKeyGNIIRKJQLVUCAR-UHFFFAOYSA-N
MW287.79 g/mol
LogP2.44
Rot. Bonds8

About 6-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2-methylheptanoic acid

6-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2-methylheptanoic acid (PubChem CID 65288998) has the molecular formula C13H22ClN3O2 and a molecular weight of 287.79 g/mol. Its IUPAC name is 6-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2-methylheptanoic acid.

Molecular Properties

Compound Name6-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2-methylheptanoic acid
PubChem CID65288998
Molecular FormulaC13H22ClN3O2
Molecular Weight287.79 g/mol
Exact Mass287.14
IUPAC Name6-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2-methylheptanoic acid
SMILESCC(CCCC(C)C(=O)O)NCc1ncc(Cl)n1C
InChIInChI=1S/C13H22ClN3O2/c1-9(13(18)19)5-4-6-10(2)15-8-12-16-7-11(14)17(12)3/h7,9-10,15H,4-6,8H2,1-3H3,(H,18,19)
InChIKeyGNIIRKJQLVUCAR-UHFFFAOYSA-N
XLogP2.44
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]-2-methylheptanoic acid
CID 65289338
2-methyl-6-[(1-methylpyrazol-4-yl)methylamino]heptanoic acid
CID 65289043
2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-N-propan-2-ylpropanamide
CID 113406905
(2S)-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-3-methylbutan-1-ol
CID 79249698
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-methylpropanamide
CID 130815542
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-methylbutan-2-amine
CID 43088251
2-methyl-6-(1,3-thiazol-5-ylmethylamino)heptanoic acid
CID 112641429
6-[(5-chlorothiophen-2-yl)methylamino]-2-methylheptanoic acid
CID 65289196
N-[(5-chloro-1-methylimidazol-2-yl)methyl]pentan-3-amine
CID 43088151
4-[(5-chloro-1-methylimidazol-2-yl)methylamino]butanoic acid
CID 43473339
5-[(5-chloro-1-methylimidazol-2-yl)methylamino]pentan-2-ol
CID 106130407
6-(3-chloroprop-2-enylamino)-2-methylheptanoic acid
CID 77064604

Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2-methylheptanoic acid?
The IUPAC name of 6-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2-methylheptanoic acid (CID 65288998) is 6-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2-methylheptanoic acid.
What is the SMILES notation for 6-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2-methylheptanoic acid?
The canonical SMILES for 6-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2-methylheptanoic acid is CC(CCCC(C)C(=O)O)NCc1ncc(Cl)n1C.
What is the InChIKey of 6-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2-methylheptanoic acid?
The InChIKey is GNIIRKJQLVUCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O2/c1-9(13(18)19)5-4-6-10(2)15-8-12-16-7-11(14)17(12)3/h7,9-10,15H,4-6,8H2,1-3H3,(H,18,19).
What are the key properties of 6-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2-methylheptanoic acid?
6-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2-methylheptanoic acid has a molecular weight of 287.79 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2-methylheptanoic acid is sourced from PubChem (CID 65288998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).