ethyl 2-[cyanomethyl(propyl)amino]pentanoate

C12H22N2O2 — CID 83040932

IUPACethyl 2-[cyanomethyl(propyl)amino]pentanoate
SMILESCCCC(C(=O)OCC)N(CC#N)CCC
InChIInChI=1S/C12H22N2O2/c1-4-7-11(12(15)16-6-3)14(9-5-2)10-8-13/h11H,4-7,9-10H2,1-3H3
InChIKeyUIUZCNIPJVSRKM-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.95
Rot. Bonds8

About ethyl 2-[cyanomethyl(propyl)amino]pentanoate

ethyl 2-[cyanomethyl(propyl)amino]pentanoate (PubChem CID 83040932) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl 2-[cyanomethyl(propyl)amino]pentanoate.

Molecular Properties

Compound Nameethyl 2-[cyanomethyl(propyl)amino]pentanoate
PubChem CID83040932
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nameethyl 2-[cyanomethyl(propyl)amino]pentanoate
SMILESCCCC(C(=O)OCC)N(CC#N)CCC
InChIInChI=1S/C12H22N2O2/c1-4-7-11(12(15)16-6-3)14(9-5-2)10-8-13/h11H,4-7,9-10H2,1-3H3
InChIKeyUIUZCNIPJVSRKM-UHFFFAOYSA-N
XLogP1.95
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[bis(cyanomethyl)amino]butanoate
CID 64661054
ethyl 2-[2-cyanoethyl(methyl)amino]pentanoate
CID 79974219
ethyl 2-[bis(2-hydroxyethyl)amino]pentanoate
CID 83040661
ethyl 2-[bis(2-methoxyethyl)amino]pentanoate
CID 10912289
ethyl 2-[1-cyanopropan-2-yl(methyl)amino]pentanoate
CID 83041447
ethyl 2-[cyanomethyl(cyclopentyl)amino]pentanoate
CID 83040934
ethyl 2-[ethyl(2-hydroxyethyl)amino]pentanoate
CID 115282631
ethyl 2-[cyanomethyl(methyl)amino]butanoate
CID 64660730
ethyl 2-[(2-amino-2-oxoethyl)-ethylamino]pentanoate
CID 103102891
ethyl 2-[2-hydroxyethyl(propyl)amino]butanoate
CID 64663015
ethyl 2-[ethyl-(2-hydroxy-2-methylpropyl)amino]pentanoate
CID 82840562
ethyl 2-[2-cyanoethyl(propan-2-yl)amino]butanoate
CID 64660525

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[cyanomethyl(propyl)amino]pentanoate?
The IUPAC name of ethyl 2-[cyanomethyl(propyl)amino]pentanoate (CID 83040932) is ethyl 2-[cyanomethyl(propyl)amino]pentanoate.
What is the SMILES notation for ethyl 2-[cyanomethyl(propyl)amino]pentanoate?
The canonical SMILES for ethyl 2-[cyanomethyl(propyl)amino]pentanoate is CCCC(C(=O)OCC)N(CC#N)CCC.
What is the InChIKey of ethyl 2-[cyanomethyl(propyl)amino]pentanoate?
The InChIKey is UIUZCNIPJVSRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-4-7-11(12(15)16-6-3)14(9-5-2)10-8-13/h11H,4-7,9-10H2,1-3H3.
What are the key properties of ethyl 2-[cyanomethyl(propyl)amino]pentanoate?
ethyl 2-[cyanomethyl(propyl)amino]pentanoate has a molecular weight of 226.32 g/mol, XLogP of 1.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[cyanomethyl(propyl)amino]pentanoate is sourced from PubChem (CID 83040932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).