ethyl 2-(aminomethyl)-2-[(1-methylindazol-3-yl)methyl]butanoate

C16H23N3O2 — CID 106487524

IUPACethyl 2-(aminomethyl)-2-[(1-methylindazol-3-yl)methyl]butanoate
SMILESCCOC(=O)C(CC)(CN)Cc1nn(C)c2ccccc12
InChIInChI=1S/C16H23N3O2/c1-4-16(11-17,15(20)21-5-2)10-13-12-8-6-7-9-14(12)19(3)18-13/h6-9H,4-5,10-11,17H2,1-3H3
InChIKeyFGKWWZGFHZGKLD-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.03
Rot. Bonds6

About ethyl 2-(aminomethyl)-2-[(1-methylindazol-3-yl)methyl]butanoate

ethyl 2-(aminomethyl)-2-[(1-methylindazol-3-yl)methyl]butanoate (PubChem CID 106487524) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-2-[(1-methylindazol-3-yl)methyl]butanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-2-[(1-methylindazol-3-yl)methyl]butanoate
PubChem CID106487524
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Nameethyl 2-(aminomethyl)-2-[(1-methylindazol-3-yl)methyl]butanoate
SMILESCCOC(=O)C(CC)(CN)Cc1nn(C)c2ccccc12
InChIInChI=1S/C16H23N3O2/c1-4-16(11-17,15(20)21-5-2)10-13-12-8-6-7-9-14(12)19(3)18-13/h6-9H,4-5,10-11,17H2,1-3H3
InChIKeyFGKWWZGFHZGKLD-UHFFFAOYSA-N
XLogP2.03
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-2-[(1-methylindazol-3-yl)methyl]butanoate?
The IUPAC name of ethyl 2-(aminomethyl)-2-[(1-methylindazol-3-yl)methyl]butanoate (CID 106487524) is ethyl 2-(aminomethyl)-2-[(1-methylindazol-3-yl)methyl]butanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-2-[(1-methylindazol-3-yl)methyl]butanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-2-[(1-methylindazol-3-yl)methyl]butanoate is CCOC(=O)C(CC)(CN)Cc1nn(C)c2ccccc12.
What is the InChIKey of ethyl 2-(aminomethyl)-2-[(1-methylindazol-3-yl)methyl]butanoate?
The InChIKey is FGKWWZGFHZGKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-4-16(11-17,15(20)21-5-2)10-13-12-8-6-7-9-14(12)19(3)18-13/h6-9H,4-5,10-11,17H2,1-3H3.
What are the key properties of ethyl 2-(aminomethyl)-2-[(1-methylindazol-3-yl)methyl]butanoate?
ethyl 2-(aminomethyl)-2-[(1-methylindazol-3-yl)methyl]butanoate has a molecular weight of 289.38 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-2-[(1-methylindazol-3-yl)methyl]butanoate is sourced from PubChem (CID 106487524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).