2-[2-(dimethylamino)ethyl-heptan-2-ylamino]acetic acid

C13H28N2O2 — CID 107426142

IUPAC2-[2-(dimethylamino)ethyl-heptan-2-ylamino]acetic acid
SMILESCCCCCC(C)N(CCN(C)C)CC(=O)O
InChIInChI=1S/C13H28N2O2/c1-5-6-7-8-12(2)15(11-13(16)17)10-9-14(3)4/h12H,5-11H2,1-4H3,(H,16,17)
InChIKeyMPYBTXOKEGJHSX-UHFFFAOYSA-N
MW244.38 g/mol
LogP1.90
Rot. Bonds10

About 2-[2-(dimethylamino)ethyl-heptan-2-ylamino]acetic acid

2-[2-(dimethylamino)ethyl-heptan-2-ylamino]acetic acid (PubChem CID 107426142) has the molecular formula C13H28N2O2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-heptan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-heptan-2-ylamino]acetic acid
PubChem CID107426142
Molecular FormulaC13H28N2O2
Molecular Weight244.38 g/mol
Exact Mass244.22
IUPAC Name2-[2-(dimethylamino)ethyl-heptan-2-ylamino]acetic acid
SMILESCCCCCC(C)N(CCN(C)C)CC(=O)O
InChIInChI=1S/C13H28N2O2/c1-5-6-7-8-12(2)15(11-13(16)17)10-9-14(3)4/h12H,5-11H2,1-4H3,(H,16,17)
InChIKeyMPYBTXOKEGJHSX-UHFFFAOYSA-N
XLogP1.90
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 51.90
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-[di(heptadecan-2-yl)amino]acetic acid
CID 87864248
2-[2-(dimethylamino)ethyl-(2-methylpentan-3-yl)amino]acetic acid
CID 107426132
2-[2-(dimethylamino)ethyl-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]amino]acetic acid
CID 107426058
2-[2-(dimethylamino)ethyl-[1-(dimethylamino)-1-oxopropan-2-yl]amino]acetic acid
CID 107425598
5-[di(tridecyl)amino]hexanoic acid
CID 101314493
1-[dodecan-2-yl(2-hydroxypropyl)amino]propan-2-ol
CID 89315148
2-[4-methoxybutan-2-yl(2-methoxyethyl)amino]acetic acid
CID 65067403
2-[2-(dimethylamino)ethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]acetic acid
CID 107426146
bis(octanoic acid);N,N,N',N'-tetramethylethane-1,2-diamine;zinc
CID 175605017
4-(dioctylamino)pentanoic acid
CID 101313470
4-[di(henicosyl)amino]pentanoic acid
CID 101314309
4-[di(nonyl)amino]pentanoic acid
CID 101314069

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-heptan-2-ylamino]acetic acid?
The IUPAC name of 2-[2-(dimethylamino)ethyl-heptan-2-ylamino]acetic acid (CID 107426142) is 2-[2-(dimethylamino)ethyl-heptan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-heptan-2-ylamino]acetic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-heptan-2-ylamino]acetic acid is CCCCCC(C)N(CCN(C)C)CC(=O)O.
What is the InChIKey of 2-[2-(dimethylamino)ethyl-heptan-2-ylamino]acetic acid?
The InChIKey is MPYBTXOKEGJHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2/c1-5-6-7-8-12(2)15(11-13(16)17)10-9-14(3)4/h12H,5-11H2,1-4H3,(H,16,17).
What are the key properties of 2-[2-(dimethylamino)ethyl-heptan-2-ylamino]acetic acid?
2-[2-(dimethylamino)ethyl-heptan-2-ylamino]acetic acid has a molecular weight of 244.38 g/mol, XLogP of 1.90, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-heptan-2-ylamino]acetic acid is sourced from PubChem (CID 107426142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).