5-butoxy-2-[[methyl(2-methylpropyl)amino]methyl]pentanoic acid

C15H31NO3 — CID 156523833

IUPAC5-butoxy-2-[[methyl(2-methylpropyl)amino]methyl]pentanoic acid
SMILESCCCCOCCCC(CN(C)CC(C)C)C(=O)O
InChIInChI=1S/C15H31NO3/c1-5-6-9-19-10-7-8-14(15(17)18)12-16(4)11-13(2)3/h13-14H,5-12H2,1-4H3,(H,17,18)
InChIKeyIKIJFWVYZBKWCS-UHFFFAOYSA-N
MW273.42 g/mol
LogP2.87
Rot. Bonds12

About 5-butoxy-2-[[methyl(2-methylpropyl)amino]methyl]pentanoic acid

5-butoxy-2-[[methyl(2-methylpropyl)amino]methyl]pentanoic acid (PubChem CID 156523833) has the molecular formula C15H31NO3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 5-butoxy-2-[[methyl(2-methylpropyl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name5-butoxy-2-[[methyl(2-methylpropyl)amino]methyl]pentanoic acid
PubChem CID156523833
Molecular FormulaC15H31NO3
Molecular Weight273.42 g/mol
Exact Mass273.23
IUPAC Name5-butoxy-2-[[methyl(2-methylpropyl)amino]methyl]pentanoic acid
SMILESCCCCOCCCC(CN(C)CC(C)C)C(=O)O
InChIInChI=1S/C15H31NO3/c1-5-6-9-19-10-7-8-14(15(17)18)12-16(4)11-13(2)3/h13-14H,5-12H2,1-4H3,(H,17,18)
InChIKeyIKIJFWVYZBKWCS-UHFFFAOYSA-N
XLogP2.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-18-methylnonadecanoic acid
CID 22376972
5-(4-methylpentoxy)-2-[(2-methylpropylamino)methyl]pentanoic acid;molecular hydrogen
CID 159075229
3-[3-butoxypropyl(2-methylpropyl)amino]propanoic acid
CID 82328949
ethane;2-(ethylaminomethyl)-5-pentoxypentanoic acid
CID 156794727
5-pentoxy-2-(propylaminomethyl)pentanoic acid
CID 155752215
1-[2-(2-butoxyethoxy)ethoxy]-3-methylbutane
CID 88620736
5-ethoxy-2-(2-ethoxyethyl)pentanoic acid
CID 121219340
butyl 2-[[ethyl(methyl)amino]methyl]hexanoate;ethane
CID 155693109
acetic acid;1-butoxybutane
CID 22256220
3-(2-butoxyethoxy)-2-methylpropanoic acid
CID 43537971
2-[(dimethylamino)methyl]-6,6-dimethyldecanoic acid
CID 89012096
CID 87702087
CID 87702087

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-[[methyl(2-methylpropyl)amino]methyl]pentanoic acid?
The IUPAC name of 5-butoxy-2-[[methyl(2-methylpropyl)amino]methyl]pentanoic acid (CID 156523833) is 5-butoxy-2-[[methyl(2-methylpropyl)amino]methyl]pentanoic acid.
What is the SMILES notation for 5-butoxy-2-[[methyl(2-methylpropyl)amino]methyl]pentanoic acid?
The canonical SMILES for 5-butoxy-2-[[methyl(2-methylpropyl)amino]methyl]pentanoic acid is CCCCOCCCC(CN(C)CC(C)C)C(=O)O.
What is the InChIKey of 5-butoxy-2-[[methyl(2-methylpropyl)amino]methyl]pentanoic acid?
The InChIKey is IKIJFWVYZBKWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO3/c1-5-6-9-19-10-7-8-14(15(17)18)12-16(4)11-13(2)3/h13-14H,5-12H2,1-4H3,(H,17,18).
What are the key properties of 5-butoxy-2-[[methyl(2-methylpropyl)amino]methyl]pentanoic acid?
5-butoxy-2-[[methyl(2-methylpropyl)amino]methyl]pentanoic acid has a molecular weight of 273.42 g/mol, XLogP of 2.87, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-[[methyl(2-methylpropyl)amino]methyl]pentanoic acid is sourced from PubChem (CID 156523833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).