3-[(2-chloro-4-cyanophenyl)methylamino]-2,2,3-trimethylbutanoic acid

C15H19ClN2O2 — CID 102669016

IUPAC3-[(2-chloro-4-cyanophenyl)methylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NCc1ccc(C#N)cc1Cl)C(C)(C)C(=O)O
InChIInChI=1S/C15H19ClN2O2/c1-14(2,13(19)20)15(3,4)18-9-11-6-5-10(8-17)7-12(11)16/h5-7,18H,9H2,1-4H3,(H,19,20)
InChIKeyXVPLIDIBZVZDMP-UHFFFAOYSA-N
MW294.78 g/mol
LogP3.19
Rot. Bonds5

About 3-[(2-chloro-4-cyanophenyl)methylamino]-2,2,3-trimethylbutanoic acid

3-[(2-chloro-4-cyanophenyl)methylamino]-2,2,3-trimethylbutanoic acid (PubChem CID 102669016) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is 3-[(2-chloro-4-cyanophenyl)methylamino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-4-cyanophenyl)methylamino]-2,2,3-trimethylbutanoic acid
PubChem CID102669016
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name3-[(2-chloro-4-cyanophenyl)methylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NCc1ccc(C#N)cc1Cl)C(C)(C)C(=O)O
InChIInChI=1S/C15H19ClN2O2/c1-14(2,13(19)20)15(3,4)18-9-11-6-5-10(8-17)7-12(11)16/h5-7,18H,9H2,1-4H3,(H,19,20)
InChIKeyXVPLIDIBZVZDMP-UHFFFAOYSA-N
XLogP3.19
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid
CID 102669063
2-[(2-chloro-4-cyanophenyl)methylamino]-N,N-dimethylacetamide
CID 102664033
N-tert-butyl-3-[(2-chloro-4-cyanophenyl)methylamino]propanamide
CID 102665024
2-[(2-chloro-4-cyanophenyl)methylamino]-N-ethylacetamide
CID 102664089
N-tert-butyl-2-[(2-chloro-4-cyanophenyl)methylamino]propanamide
CID 102665009
methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate
CID 102664268
3-chloro-4-[[[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]methyl]benzonitrile
CID 54573883
methyl 2-[(2-chloro-4-cyanophenyl)methylsulfanyl]acetate
CID 102668383
3-[2-(4-cyanophenoxy)ethylamino]-2,2,3-trimethylbutanoic acid
CID 65265092
3-[(3-cyanophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65266203
3-chloro-4-[(2-chloro-4-cyanoanilino)methyl]benzamide
CID 107807922
3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile
CID 102663768

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-cyanophenyl)methylamino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(2-chloro-4-cyanophenyl)methylamino]-2,2,3-trimethylbutanoic acid (CID 102669016) is 3-[(2-chloro-4-cyanophenyl)methylamino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(2-chloro-4-cyanophenyl)methylamino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(2-chloro-4-cyanophenyl)methylamino]-2,2,3-trimethylbutanoic acid is CC(C)(NCc1ccc(C#N)cc1Cl)C(C)(C)C(=O)O.
What is the InChIKey of 3-[(2-chloro-4-cyanophenyl)methylamino]-2,2,3-trimethylbutanoic acid?
The InChIKey is XVPLIDIBZVZDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c1-14(2,13(19)20)15(3,4)18-9-11-6-5-10(8-17)7-12(11)16/h5-7,18H,9H2,1-4H3,(H,19,20).
What are the key properties of 3-[(2-chloro-4-cyanophenyl)methylamino]-2,2,3-trimethylbutanoic acid?
3-[(2-chloro-4-cyanophenyl)methylamino]-2,2,3-trimethylbutanoic acid has a molecular weight of 294.78 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-cyanophenyl)methylamino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 102669016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).