3,3-dimethyl-4-[methyl(pentyl)amino]butanoic acid

C12H25NO2 — CID 115220447

IUPAC3,3-dimethyl-4-[methyl(pentyl)amino]butanoic acid
SMILESCCCCCN(C)CC(C)(C)CC(=O)O
InChIInChI=1S/C12H25NO2/c1-5-6-7-8-13(4)10-12(2,3)9-11(14)15/h5-10H2,1-4H3,(H,14,15)
InChIKeyZIFICFCSGCRHKO-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.61
Rot. Bonds8

About 3,3-dimethyl-4-[methyl(pentyl)amino]butanoic acid

3,3-dimethyl-4-[methyl(pentyl)amino]butanoic acid (PubChem CID 115220447) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 3,3-dimethyl-4-[methyl(pentyl)amino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-[methyl(pentyl)amino]butanoic acid
PubChem CID115220447
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name3,3-dimethyl-4-[methyl(pentyl)amino]butanoic acid
SMILESCCCCCN(C)CC(C)(C)CC(=O)O
InChIInChI=1S/C12H25NO2/c1-5-6-7-8-13(4)10-12(2,3)9-11(14)15/h5-10H2,1-4H3,(H,14,15)
InChIKeyZIFICFCSGCRHKO-UHFFFAOYSA-N
XLogP2.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N,2,2-trimethyl-N-pentylpropan-1-amine
CID 65000482
3,3-dimethyloctanoic acid
CID 20501381
N'-heptyl-N',2,2-trimethylpropane-1,3-diamine
CID 79648051
N'-decyl-N',2,2-trimethylpropane-1,3-diamine
CID 79652340
3,3-dimethylnonanoic acid
CID 5282685
2-[hexyl(methyl)amino]acetic acid
CID 10197909
CID 155195867
CID 155195867
copper;bis(3-[methyl(octadecyl)amino]propanoic acid)
CID 88802515
4-[butyl(methyl)amino]-3,3-dimethylbutan-2-one
CID 66453152
calcium;2-[dodecyl(methyl)amino]acetic acid;hydride
CID 173195427
3-methyl-3-[methyl(propyl)amino]butanoic acid
CID 117042303
N-methyl-N-propylhexan-1-amine;octadecanoic acid
CID 166652568

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[methyl(pentyl)amino]butanoic acid?
The IUPAC name of 3,3-dimethyl-4-[methyl(pentyl)amino]butanoic acid (CID 115220447) is 3,3-dimethyl-4-[methyl(pentyl)amino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-[methyl(pentyl)amino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-[methyl(pentyl)amino]butanoic acid is CCCCCN(C)CC(C)(C)CC(=O)O.
What is the InChIKey of 3,3-dimethyl-4-[methyl(pentyl)amino]butanoic acid?
The InChIKey is ZIFICFCSGCRHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-5-6-7-8-13(4)10-12(2,3)9-11(14)15/h5-10H2,1-4H3,(H,14,15).
What are the key properties of 3,3-dimethyl-4-[methyl(pentyl)amino]butanoic acid?
3,3-dimethyl-4-[methyl(pentyl)amino]butanoic acid has a molecular weight of 215.34 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[methyl(pentyl)amino]butanoic acid is sourced from PubChem (CID 115220447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).