2-[tert-butyl(pyridin-3-ylmethyl)amino]acetic acid

C12H18N2O2 — CID 79269104

IUPAC2-[tert-butyl(pyridin-3-ylmethyl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)Cc1cccnc1
InChIInChI=1S/C12H18N2O2/c1-12(2,3)14(9-11(15)16)8-10-5-4-6-13-7-10/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKeyVNIYDRGKKPIDLL-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.77
Rot. Bonds4

About 2-[tert-butyl(pyridin-3-ylmethyl)amino]acetic acid

2-[tert-butyl(pyridin-3-ylmethyl)amino]acetic acid (PubChem CID 79269104) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-[tert-butyl(pyridin-3-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl(pyridin-3-ylmethyl)amino]acetic acid
PubChem CID79269104
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2-[tert-butyl(pyridin-3-ylmethyl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)Cc1cccnc1
InChIInChI=1S/C12H18N2O2/c1-12(2,3)14(9-11(15)16)8-10-5-4-6-13-7-10/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKeyVNIYDRGKKPIDLL-UHFFFAOYSA-N
XLogP1.77
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[tert-butyl(quinolin-6-ylmethyl)amino]acetic acid
CID 79268844
N-(pyridin-3-ylmethyl)propanehydrazide
CID 70312825
3-[propanoyl(pyridin-3-ylmethyl)amino]propanoic acid
CID 82323263
2-[(3,4-dimethylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid
CID 146128171
4-[methyl(pyridin-3-ylmethyl)amino]benzoic acid
CID 43563540
2-[cycloheptyl(pyridin-3-ylmethyl)amino]acetic acid
CID 46993000
N-methyl-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
CID 110724689
2,2-dimethyl-3-[methyl(pyridin-3-ylmethyl)amino]-1-phenylpropan-1-one
CID 63196149
3-methoxy-2-methyl-2-[methyl(pyridin-3-ylmethyl)amino]propanoic acid
CID 115001276
CID 66868100
CID 66868100
sodium;hydride;5-[methyl(pyridin-3-ylmethyl)amino]pentanoic acid
CID 173402275
3-chloro-N,2,2-trimethyl-N-(pyridin-3-ylmethyl)propanamide
CID 63681105

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(pyridin-3-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[tert-butyl(pyridin-3-ylmethyl)amino]acetic acid (CID 79269104) is 2-[tert-butyl(pyridin-3-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl(pyridin-3-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[tert-butyl(pyridin-3-ylmethyl)amino]acetic acid is CC(C)(C)N(CC(=O)O)Cc1cccnc1.
What is the InChIKey of 2-[tert-butyl(pyridin-3-ylmethyl)amino]acetic acid?
The InChIKey is VNIYDRGKKPIDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-12(2,3)14(9-11(15)16)8-10-5-4-6-13-7-10/h4-7H,8-9H2,1-3H3,(H,15,16).
What are the key properties of 2-[tert-butyl(pyridin-3-ylmethyl)amino]acetic acid?
2-[tert-butyl(pyridin-3-ylmethyl)amino]acetic acid has a molecular weight of 222.29 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(pyridin-3-ylmethyl)amino]acetic acid is sourced from PubChem (CID 79269104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).