1-cyanopropyl 2-amino-5-methylbenzoate

C12H14N2O2 — CID 65453942

IUPAC1-cyanopropyl 2-amino-5-methylbenzoate
SMILESCCC(C#N)OC(=O)c1cc(C)ccc1N
InChIInChI=1S/C12H14N2O2/c1-3-9(7-13)16-12(15)10-6-8(2)4-5-11(10)14/h4-6,9H,3,14H2,1-2H3
InChIKeyJYSABJSLSHHEIJ-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.04
Rot. Bonds3

About 1-cyanopropyl 2-amino-5-methylbenzoate

1-cyanopropyl 2-amino-5-methylbenzoate (PubChem CID 65453942) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 1-cyanopropyl 2-amino-5-methylbenzoate.

Molecular Properties

Compound Name1-cyanopropyl 2-amino-5-methylbenzoate
PubChem CID65453942
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name1-cyanopropyl 2-amino-5-methylbenzoate
SMILESCCC(C#N)OC(=O)c1cc(C)ccc1N
InChIInChI=1S/C12H14N2O2/c1-3-9(7-13)16-12(15)10-6-8(2)4-5-11(10)14/h4-6,9H,3,14H2,1-2H3
InChIKeyJYSABJSLSHHEIJ-UHFFFAOYSA-N
XLogP2.04
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-cyanopropyl 3-amino-5-bromo-2-methylbenzoate
CID 107873905
1-cyanopropyl 5-amino-2-bromo-4-fluorobenzoate
CID 62816153
difluoromethyl 2-amino-5-methylbenzoate
CID 65456591
1-cyanopropyl 3-amino-2-chlorobenzoate
CID 112580414
1-cyanopropyl 4-amino-2-methoxybenzoate
CID 113452675
(2-cyanophenyl)methyl 2-amino-5-methylbenzoate
CID 60768737
[(1R)-1-phenylethyl] 2-amino-5-methylbenzoate
CID 70281981
decyl 2-amino-5-methylbenzoate
CID 65455832
iodo 2-amino-5-methylbenzoate
CID 174945201
[1-(dimethylamino)-1-oxopropan-2-yl] 2-amino-5-methylbenzoate
CID 60768575
(4-cyano-2-methylphenyl)methyl 2-amino-5-methylbenzoate
CID 114485188
[2-(dimethylamino)-2-oxoethyl] 2-amino-5-methylbenzoate
CID 60768625

Frequently Asked Questions

What is the IUPAC name of 1-cyanopropyl 2-amino-5-methylbenzoate?
The IUPAC name of 1-cyanopropyl 2-amino-5-methylbenzoate (CID 65453942) is 1-cyanopropyl 2-amino-5-methylbenzoate.
What is the SMILES notation for 1-cyanopropyl 2-amino-5-methylbenzoate?
The canonical SMILES for 1-cyanopropyl 2-amino-5-methylbenzoate is CCC(C#N)OC(=O)c1cc(C)ccc1N.
What is the InChIKey of 1-cyanopropyl 2-amino-5-methylbenzoate?
The InChIKey is JYSABJSLSHHEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-3-9(7-13)16-12(15)10-6-8(2)4-5-11(10)14/h4-6,9H,3,14H2,1-2H3.
What are the key properties of 1-cyanopropyl 2-amino-5-methylbenzoate?
1-cyanopropyl 2-amino-5-methylbenzoate has a molecular weight of 218.26 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanopropyl 2-amino-5-methylbenzoate is sourced from PubChem (CID 65453942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).