3-cyanopropyl 2-amino-3-methylbenzoate

C12H14N2O2 — CID 60733416

IUPAC3-cyanopropyl 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OCCCC#N)c1N
InChIInChI=1S/C12H14N2O2/c1-9-5-4-6-10(11(9)14)12(15)16-8-3-2-7-13/h4-6H,2-3,8,14H2,1H3
InChIKeyFRCXPMYKFURHSK-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.04
Rot. Bonds4

About 3-cyanopropyl 2-amino-3-methylbenzoate

3-cyanopropyl 2-amino-3-methylbenzoate (PubChem CID 60733416) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-cyanopropyl 2-amino-3-methylbenzoate.

Molecular Properties

Compound Name3-cyanopropyl 2-amino-3-methylbenzoate
PubChem CID60733416
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-cyanopropyl 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OCCCC#N)c1N
InChIInChI=1S/C12H14N2O2/c1-9-5-4-6-10(11(9)14)12(15)16-8-3-2-7-13/h4-6H,2-3,8,14H2,1H3
InChIKeyFRCXPMYKFURHSK-UHFFFAOYSA-N
XLogP2.04
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-cyanopropyl 2-amino-3-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-hydroxypentyl 2-amino-3-methylbenzoate
CID 62229599
6-hydroxyhexyl 2-amino-3-methylbenzoate
CID 103925149
2-cyanoethyl 2-methylbenzoate
CID 123131097
3-(2-amino-3-methylbenzoyl)oxypropanoic acid
CID 63949943
2-methylsulfonylethyl 2-amino-3-methylbenzoate
CID 61321149
3-cyanopropyl 2-methylsulfonylbenzoate
CID 43022219
2-hydroxypropyl 2-amino-3-methylbenzoate
CID 65279683
[3-oxo-3-(propan-2-ylamino)propyl] 2-amino-3-methylbenzoate
CID 62625918
(3-methoxy-3-methylbutyl) 2-amino-3-methylbenzoate
CID 102978979
2,3-dihydroxypropyl 2-amino-3-methylbenzoate
CID 82850226
(3-amino-2-methyl-3-oxopropyl) 2-amino-3-methylbenzoate
CID 61322087
[3-(ethylamino)-3-oxopropyl] 2-amino-3-methylbenzoate
CID 62325192

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl 2-amino-3-methylbenzoate?
The IUPAC name of 3-cyanopropyl 2-amino-3-methylbenzoate (CID 60733416) is 3-cyanopropyl 2-amino-3-methylbenzoate.
What is the SMILES notation for 3-cyanopropyl 2-amino-3-methylbenzoate?
The canonical SMILES for 3-cyanopropyl 2-amino-3-methylbenzoate is Cc1cccc(C(=O)OCCCC#N)c1N.
What is the InChIKey of 3-cyanopropyl 2-amino-3-methylbenzoate?
The InChIKey is FRCXPMYKFURHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-9-5-4-6-10(11(9)14)12(15)16-8-3-2-7-13/h4-6H,2-3,8,14H2,1H3.
What are the key properties of 3-cyanopropyl 2-amino-3-methylbenzoate?
3-cyanopropyl 2-amino-3-methylbenzoate has a molecular weight of 218.26 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl 2-amino-3-methylbenzoate is sourced from PubChem (CID 60733416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).