methyl 3-[(4-cyanophenyl)methylamino]-2-methylbutanoate

C14H18N2O2 — CID 79391314

IUPACmethyl 3-[(4-cyanophenyl)methylamino]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)NCc1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O2/c1-10(14(17)18-3)11(2)16-9-13-6-4-12(8-15)5-7-13/h4-7,10-11,16H,9H2,1-3H3
InChIKeyXAXDPINNIZTGNF-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.85
Rot. Bonds5

About methyl 3-[(4-cyanophenyl)methylamino]-2-methylbutanoate

methyl 3-[(4-cyanophenyl)methylamino]-2-methylbutanoate (PubChem CID 79391314) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl 3-[(4-cyanophenyl)methylamino]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[(4-cyanophenyl)methylamino]-2-methylbutanoate
PubChem CID79391314
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Namemethyl 3-[(4-cyanophenyl)methylamino]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)NCc1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O2/c1-10(14(17)18-3)11(2)16-9-13-6-4-12(8-15)5-7-13/h4-7,10-11,16H,9H2,1-3H3
InChIKeyXAXDPINNIZTGNF-UHFFFAOYSA-N
XLogP1.85
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methyl-3-[(4-methylphenyl)methylamino]butanoate
CID 79391621
methyl 3-[(4-hydroxyphenyl)methylamino]-2-methylbutanoate
CID 114331709
4-[(3-methoxybutan-2-ylamino)methyl]benzonitrile
CID 115709857
methyl 3-[(3,4-difluorophenyl)methylamino]-2-methylbutanoate
CID 79391756
(2R)-2-[(4-cyanophenyl)methylamino]-N-methylpropanamide
CID 93355745
2-[(4-cyanophenyl)methylamino]-N-methylpropanamide
CID 60918903
methyl (2S)-2-[(3-cyano-4-methoxyphenyl)methylamino]propanoate
CID 65341138
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
methyl 2-[[4-(cyanomethoxy)phenyl]methylamino]propanoate
CID 60781956
2-methylpropyl N-[(4-cyanophenyl)methyl]carbamate
CID 60755302
2-[(4-cyanophenyl)methylamino]-3,3-dimethylbutanamide
CID 119124792
methyl 2-(4-cyanoanilino)propanoate
CID 43515132

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-cyanophenyl)methylamino]-2-methylbutanoate?
The IUPAC name of methyl 3-[(4-cyanophenyl)methylamino]-2-methylbutanoate (CID 79391314) is methyl 3-[(4-cyanophenyl)methylamino]-2-methylbutanoate.
What is the SMILES notation for methyl 3-[(4-cyanophenyl)methylamino]-2-methylbutanoate?
The canonical SMILES for methyl 3-[(4-cyanophenyl)methylamino]-2-methylbutanoate is COC(=O)C(C)C(C)NCc1ccc(C#N)cc1.
What is the InChIKey of methyl 3-[(4-cyanophenyl)methylamino]-2-methylbutanoate?
The InChIKey is XAXDPINNIZTGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10(14(17)18-3)11(2)16-9-13-6-4-12(8-15)5-7-13/h4-7,10-11,16H,9H2,1-3H3.
What are the key properties of methyl 3-[(4-cyanophenyl)methylamino]-2-methylbutanoate?
methyl 3-[(4-cyanophenyl)methylamino]-2-methylbutanoate has a molecular weight of 246.31 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-cyanophenyl)methylamino]-2-methylbutanoate is sourced from PubChem (CID 79391314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).