ethyl 2-(aminomethyl)-4-methyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoate

C15H28N4O2 — CID 106488835

IUPACethyl 2-(aminomethyl)-4-methyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoate
SMILESCCCn1ncnc1CC(CN)(CC(C)C)C(=O)OCC
InChIInChI=1S/C15H28N4O2/c1-5-7-19-13(17-11-18-19)9-15(10-16,8-12(3)4)14(20)21-6-2/h11-12H,5-10,16H2,1-4H3
InChIKeySDCGMMZSPCIHTG-UHFFFAOYSA-N
MW296.42 g/mol
LogP1.78
Rot. Bonds9

About ethyl 2-(aminomethyl)-4-methyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoate

ethyl 2-(aminomethyl)-4-methyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoate (PubChem CID 106488835) has the molecular formula C15H28N4O2 and a molecular weight of 296.42 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-4-methyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-4-methyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoate
PubChem CID106488835
Molecular FormulaC15H28N4O2
Molecular Weight296.42 g/mol
Exact Mass296.22
IUPAC Nameethyl 2-(aminomethyl)-4-methyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoate
SMILESCCCn1ncnc1CC(CN)(CC(C)C)C(=O)OCC
InChIInChI=1S/C15H28N4O2/c1-5-7-19-13(17-11-18-19)9-15(10-16,8-12(3)4)14(20)21-6-2/h11-12H,5-10,16H2,1-4H3
InChIKeySDCGMMZSPCIHTG-UHFFFAOYSA-N
XLogP1.78
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-4-methyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoate?
The IUPAC name of ethyl 2-(aminomethyl)-4-methyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoate (CID 106488835) is ethyl 2-(aminomethyl)-4-methyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-4-methyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-4-methyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoate is CCCn1ncnc1CC(CN)(CC(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-(aminomethyl)-4-methyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoate?
The InChIKey is SDCGMMZSPCIHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O2/c1-5-7-19-13(17-11-18-19)9-15(10-16,8-12(3)4)14(20)21-6-2/h11-12H,5-10,16H2,1-4H3.
What are the key properties of ethyl 2-(aminomethyl)-4-methyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoate?
ethyl 2-(aminomethyl)-4-methyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoate has a molecular weight of 296.42 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-4-methyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoate is sourced from PubChem (CID 106488835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).