2-[tert-butyl-[(3-cyanophenyl)methyl]amino]acetic acid

C14H18N2O2 — CID 79268938

IUPAC2-[tert-butyl-[(3-cyanophenyl)methyl]amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)Cc1cccc(C#N)c1
InChIInChI=1S/C14H18N2O2/c1-14(2,3)16(10-13(17)18)9-12-6-4-5-11(7-12)8-15/h4-7H,9-10H2,1-3H3,(H,17,18)
InChIKeyMPBZNIWYBHPUPZ-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.24
Rot. Bonds4

About 2-[tert-butyl-[(3-cyanophenyl)methyl]amino]acetic acid

2-[tert-butyl-[(3-cyanophenyl)methyl]amino]acetic acid (PubChem CID 79268938) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[tert-butyl-[(3-cyanophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-[(3-cyanophenyl)methyl]amino]acetic acid
PubChem CID79268938
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-[tert-butyl-[(3-cyanophenyl)methyl]amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)Cc1cccc(C#N)c1
InChIInChI=1S/C14H18N2O2/c1-14(2,3)16(10-13(17)18)9-12-6-4-5-11(7-12)8-15/h4-7H,9-10H2,1-3H3,(H,17,18)
InChIKeyMPBZNIWYBHPUPZ-UHFFFAOYSA-N
XLogP2.24
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425157
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
2-[tert-butyl-(3-cyanophenyl)sulfonylamino]acetic acid
CID 79268636
2-[tert-butyl-(3-cyanobenzoyl)amino]acetic acid
CID 79266612
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
3-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]benzonitrile
CID 62968644
3-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid
CID 115428776
2-cyano-N-[(3-cyanophenyl)methyl]-N,2-dimethylbutanamide
CID 114291466
(E)-4-[(3-cyanophenyl)methyl-methylamino]-3-methylbut-2-enoic acid
CID 55237302
3-[(dibenzylamino)methyl]benzonitrile
CID 39161516
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-[(3-cyanophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[tert-butyl-[(3-cyanophenyl)methyl]amino]acetic acid (CID 79268938) is 2-[tert-butyl-[(3-cyanophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-[(3-cyanophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-[(3-cyanophenyl)methyl]amino]acetic acid is CC(C)(C)N(CC(=O)O)Cc1cccc(C#N)c1.
What is the InChIKey of 2-[tert-butyl-[(3-cyanophenyl)methyl]amino]acetic acid?
The InChIKey is MPBZNIWYBHPUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-14(2,3)16(10-13(17)18)9-12-6-4-5-11(7-12)8-15/h4-7H,9-10H2,1-3H3,(H,17,18).
What are the key properties of 2-[tert-butyl-[(3-cyanophenyl)methyl]amino]acetic acid?
2-[tert-butyl-[(3-cyanophenyl)methyl]amino]acetic acid has a molecular weight of 246.31 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-[(3-cyanophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 79268938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).