2-[[(1-tert-butyltriazol-4-yl)methylamino]methyl]-4-methylpentanoic acid

C14H26N4O2 — CID 122128001

IUPAC2-[[(1-tert-butyltriazol-4-yl)methylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCc1cn(C(C)(C)C)nn1)C(=O)O
InChIInChI=1S/C14H26N4O2/c1-10(2)6-11(13(19)20)7-15-8-12-9-18(17-16-12)14(3,4)5/h9-11,15H,6-8H2,1-5H3,(H,19,20)
InChIKeyIHWRCFSLPKXPKR-UHFFFAOYSA-N
MW282.39 g/mol
LogP1.87
Rot. Bonds7

About 2-[[(1-tert-butyltriazol-4-yl)methylamino]methyl]-4-methylpentanoic acid

2-[[(1-tert-butyltriazol-4-yl)methylamino]methyl]-4-methylpentanoic acid (PubChem CID 122128001) has the molecular formula C14H26N4O2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-[[(1-tert-butyltriazol-4-yl)methylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(1-tert-butyltriazol-4-yl)methylamino]methyl]-4-methylpentanoic acid
PubChem CID122128001
Molecular FormulaC14H26N4O2
Molecular Weight282.39 g/mol
Exact Mass282.21
IUPAC Name2-[[(1-tert-butyltriazol-4-yl)methylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCc1cn(C(C)(C)C)nn1)C(=O)O
InChIInChI=1S/C14H26N4O2/c1-10(2)6-11(13(19)20)7-15-8-12-9-18(17-16-12)14(3,4)5/h9-11,15H,6-8H2,1-5H3,(H,19,20)
InChIKeyIHWRCFSLPKXPKR-UHFFFAOYSA-N
XLogP1.87
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1-tert-butyltriazol-4-yl)methylamino]butan-2-ol
CID 103399417
3-[(1-tert-butyltriazol-4-yl)methylamino]propane-1,2-diol
CID 103399191
3-[(1-tert-butyltriazol-4-yl)methylamino]-1,1-difluoropropan-2-ol
CID 103527457
N-tert-butyl-2-[(1-tert-butyltriazol-4-yl)methylamino]acetamide
CID 103399299
N-[(1-tert-butyltriazol-4-yl)methyl]-2-pyrrolidin-1-ylpropan-1-amine
CID 103399289
2-[(1-tert-butyltriazol-4-yl)methylamino]-N-ethylacetamide
CID 103398707
tert-butyl N-[1-[(1-tert-butyltriazol-4-yl)methylamino]butan-2-yl]carbamate
CID 107250505
tert-butyl 2-[(1-tert-butyltriazol-4-yl)methylamino]acetate
CID 103399286
2-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
CID 122128147
N-[(1-tert-butyltriazol-4-yl)methyl]hydroxylamine
CID 103399314
N-[(1-tert-butyltriazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 67952412
N-[(1-tert-butyltriazol-4-yl)methyl]-2,3-dimethoxypropan-1-amine
CID 103527647

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-tert-butyltriazol-4-yl)methylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(1-tert-butyltriazol-4-yl)methylamino]methyl]-4-methylpentanoic acid (CID 122128001) is 2-[[(1-tert-butyltriazol-4-yl)methylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(1-tert-butyltriazol-4-yl)methylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(1-tert-butyltriazol-4-yl)methylamino]methyl]-4-methylpentanoic acid is CC(C)CC(CNCc1cn(C(C)(C)C)nn1)C(=O)O.
What is the InChIKey of 2-[[(1-tert-butyltriazol-4-yl)methylamino]methyl]-4-methylpentanoic acid?
The InChIKey is IHWRCFSLPKXPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O2/c1-10(2)6-11(13(19)20)7-15-8-12-9-18(17-16-12)14(3,4)5/h9-11,15H,6-8H2,1-5H3,(H,19,20).
What are the key properties of 2-[[(1-tert-butyltriazol-4-yl)methylamino]methyl]-4-methylpentanoic acid?
2-[[(1-tert-butyltriazol-4-yl)methylamino]methyl]-4-methylpentanoic acid has a molecular weight of 282.39 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-tert-butyltriazol-4-yl)methylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122128001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).