4-methyl-2-[[3-(6-methyl-3-pyridinyl)propylamino]methyl]pentanoic acid

C16H26N2O2 — CID 122127950

IUPAC4-methyl-2-[[3-(6-methyl-3-pyridinyl)propylamino]methyl]pentanoic acid
SMILESCc1ccc(CCCNCC(CC(C)C)C(=O)O)cn1
InChIInChI=1S/C16H26N2O2/c1-12(2)9-15(16(19)20)11-17-8-4-5-14-7-6-13(3)18-10-14/h6-7,10,12,15,17H,4-5,8-9,11H2,1-3H3,(H,19,20)
InChIKeyNBYVFWYTYJDJRV-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.66
Rot. Bonds9

About 4-methyl-2-[[3-(6-methyl-3-pyridinyl)propylamino]methyl]pentanoic acid

4-methyl-2-[[3-(6-methyl-3-pyridinyl)propylamino]methyl]pentanoic acid (PubChem CID 122127950) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 4-methyl-2-[[3-(6-methyl-3-pyridinyl)propylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[3-(6-methyl-3-pyridinyl)propylamino]methyl]pentanoic acid
PubChem CID122127950
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name4-methyl-2-[[3-(6-methyl-3-pyridinyl)propylamino]methyl]pentanoic acid
SMILESCc1ccc(CCCNCC(CC(C)C)C(=O)O)cn1
InChIInChI=1S/C16H26N2O2/c1-12(2)9-15(16(19)20)11-17-8-4-5-14-7-6-13(3)18-10-14/h6-7,10,12,15,17H,4-5,8-9,11H2,1-3H3,(H,19,20)
InChIKeyNBYVFWYTYJDJRV-UHFFFAOYSA-N
XLogP2.66
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.66
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-methyl-2-[3-(6-methyl-3-pyridinyl)propylamino]pentanoic acid
CID 122044126
2-[[4-(3,4-dichlorophenyl)butylamino]methyl]-4-methylpentanoic acid
CID 122127961
3-(6-methyl-3-pyridinyl)propylcarbamic acid
CID 118453961
N-ethyl-3-(6-methyl-3-pyridinyl)propan-1-amine
CID 64503028
4-methyl-2-[(3-methylbutylamino)methyl]pentanoic acid
CID 122127985
4-methyl-2-[[[6-(N-methylanilino)-3-pyridinyl]methylamino]methyl]pentanoic acid
CID 122073369
2-[[(2-cyclopropylpyrimidin-5-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122128204
2-amino-3-[(6-methyl-3-pyridinyl)methylamino]propanoic acid
CID 64584052
2-(aminomethyl)-4-methyl-1-(6-methyl-3-pyridinyl)pentan-1-one
CID 116597825
2-[[4-(4-chlorophenyl)butanoylamino]methyl]-4-methylpentanoic acid
CID 119252864
N-[2-(2-hydroxyethyl)-4-methylpentyl]-2-(6-methyl-3-pyridinyl)acetamide
CID 111697438
4-methyl-2-(2-pyridin-3-ylethyl)pentanoic acid
CID 79425331

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[3-(6-methyl-3-pyridinyl)propylamino]methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[[3-(6-methyl-3-pyridinyl)propylamino]methyl]pentanoic acid (CID 122127950) is 4-methyl-2-[[3-(6-methyl-3-pyridinyl)propylamino]methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[3-(6-methyl-3-pyridinyl)propylamino]methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[3-(6-methyl-3-pyridinyl)propylamino]methyl]pentanoic acid is Cc1ccc(CCCNCC(CC(C)C)C(=O)O)cn1.
What is the InChIKey of 4-methyl-2-[[3-(6-methyl-3-pyridinyl)propylamino]methyl]pentanoic acid?
The InChIKey is NBYVFWYTYJDJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-12(2)9-15(16(19)20)11-17-8-4-5-14-7-6-13(3)18-10-14/h6-7,10,12,15,17H,4-5,8-9,11H2,1-3H3,(H,19,20).
What are the key properties of 4-methyl-2-[[3-(6-methyl-3-pyridinyl)propylamino]methyl]pentanoic acid?
4-methyl-2-[[3-(6-methyl-3-pyridinyl)propylamino]methyl]pentanoic acid has a molecular weight of 278.40 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[3-(6-methyl-3-pyridinyl)propylamino]methyl]pentanoic acid is sourced from PubChem (CID 122127950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).