2-[(3,3-dimethylbutylamino)methyl]-3-methylbutanoic acid

C12H25NO2 — CID 115250399

IUPAC2-[(3,3-dimethylbutylamino)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNCCC(C)(C)C)C(=O)O
InChIInChI=1S/C12H25NO2/c1-9(2)10(11(14)15)8-13-7-6-12(3,4)5/h9-10,13H,6-8H2,1-5H3,(H,14,15)
InChIKeyQOYVMPMIHGRKHO-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.37
Rot. Bonds6

About 2-[(3,3-dimethylbutylamino)methyl]-3-methylbutanoic acid

2-[(3,3-dimethylbutylamino)methyl]-3-methylbutanoic acid (PubChem CID 115250399) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 2-[(3,3-dimethylbutylamino)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3,3-dimethylbutylamino)methyl]-3-methylbutanoic acid
PubChem CID115250399
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name2-[(3,3-dimethylbutylamino)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNCCC(C)(C)C)C(=O)O
InChIInChI=1S/C12H25NO2/c1-9(2)10(11(14)15)8-13-7-6-12(3,4)5/h9-10,13H,6-8H2,1-5H3,(H,14,15)
InChIKeyQOYVMPMIHGRKHO-UHFFFAOYSA-N
XLogP2.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,2-dimethylpropylcarbamoylamino)methyl]-3-methylbutanoic acid
CID 65223478
3-methyl-2-[[(2,3,4-trimethylphenyl)methylamino]methyl]butanoic acid
CID 115250349
2-[[2-(4-chlorophenyl)ethylamino]methyl]-3-methylbutanoic acid
CID 115250406
4-(3,3-dimethylbutylamino)-3-methylbutan-1-ol
CID 66092499
methyl 2-[(3,3-dimethylbutylamino)methyl]butanoate
CID 115253205
2-[(carbamoylamino)methyl]-3-methylbutanoic acid
CID 65218090
(2S)-2-amino-6-(3,3-dimethylbutylamino)hexanoic acid
CID 88581012
(2R)-2-(4,4-dimethylpentanoylamino)-3-methylbutanoic acid
CID 119368120
2-[(2,3-dimethylbutanoylamino)methyl]-3-methylbutanoic acid
CID 65219944
2-[[(5-bromothiophen-2-yl)methylamino]methyl]-3-methylbutanoic acid
CID 115250321
2-[[2-(4-fluoro-3-methylphenyl)ethylamino]methyl]-3-methylbutanoic acid
CID 115250409
4-(3,3-dimethylbutylamino)butan-2-one
CID 115235867

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethylbutylamino)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(3,3-dimethylbutylamino)methyl]-3-methylbutanoic acid (CID 115250399) is 2-[(3,3-dimethylbutylamino)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3,3-dimethylbutylamino)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3,3-dimethylbutylamino)methyl]-3-methylbutanoic acid is CC(C)C(CNCCC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(3,3-dimethylbutylamino)methyl]-3-methylbutanoic acid?
The InChIKey is QOYVMPMIHGRKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-9(2)10(11(14)15)8-13-7-6-12(3,4)5/h9-10,13H,6-8H2,1-5H3,(H,14,15).
What are the key properties of 2-[(3,3-dimethylbutylamino)methyl]-3-methylbutanoic acid?
2-[(3,3-dimethylbutylamino)methyl]-3-methylbutanoic acid has a molecular weight of 215.34 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethylbutylamino)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 115250399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).