methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-4-propoxybutanoate

C13H25NO3 — CID 106489904

IUPACmethyl 2-(aminomethyl)-2-(cyclopropylmethyl)-4-propoxybutanoate
SMILESCCCOCCC(CN)(CC1CC1)C(=O)OC
InChIInChI=1S/C13H25NO3/c1-3-7-17-8-6-13(10-14,12(15)16-2)9-11-4-5-11/h11H,3-10,14H2,1-2H3
InChIKeyRGWNQHKPDMSNRP-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.72
Rot. Bonds9

About methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-4-propoxybutanoate

methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-4-propoxybutanoate (PubChem CID 106489904) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-4-propoxybutanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-2-(cyclopropylmethyl)-4-propoxybutanoate
PubChem CID106489904
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Namemethyl 2-(aminomethyl)-2-(cyclopropylmethyl)-4-propoxybutanoate
SMILESCCCOCCC(CN)(CC1CC1)C(=O)OC
InChIInChI=1S/C13H25NO3/c1-3-7-17-8-6-13(10-14,12(15)16-2)9-11-4-5-11/h11H,3-10,14H2,1-2H3
InChIKeyRGWNQHKPDMSNRP-UHFFFAOYSA-N
XLogP1.72
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(aminomethyl)-2-(cyclopropylmethyl)heptanoate
CID 106489994
methyl 2-(aminomethyl)-2-(cyclopropylmethyl)butanoate
CID 106489911
methyl 2-(aminomethyl)-2-methyl-4-propoxybutanoate
CID 106487837
methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-5-phenoxypentanoate
CID 106489963
methyl 2-(aminomethyl)-3-cyclopropyl-2-methylpropanoate
CID 106487865
methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3,4-dimethylphenyl)propanoate
CID 106489996
methyl 2-(aminomethyl)-4-butoxy-2-cyclopropylbutanoate
CID 106489481
methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(1,3-thiazol-2-yl)propanoate
CID 106489927
methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(2-ethyl-5-methylpyrazol-3-yl)propanoate
CID 106490015
methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propoxybutanoate
CID 106509489
methyl 2-(aminomethyl)-4-butoxy-2-(4-fluorophenyl)butanoate
CID 106490844
ethyl 2-(aminomethyl)-2-ethyl-4-[2-(2-methoxyethoxy)ethoxy]butanoate
CID 106487669

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-4-propoxybutanoate?
The IUPAC name of methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-4-propoxybutanoate (CID 106489904) is methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-4-propoxybutanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-4-propoxybutanoate?
The canonical SMILES for methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-4-propoxybutanoate is CCCOCCC(CN)(CC1CC1)C(=O)OC.
What is the InChIKey of methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-4-propoxybutanoate?
The InChIKey is RGWNQHKPDMSNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-3-7-17-8-6-13(10-14,12(15)16-2)9-11-4-5-11/h11H,3-10,14H2,1-2H3.
What are the key properties of methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-4-propoxybutanoate?
methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-4-propoxybutanoate has a molecular weight of 243.35 g/mol, XLogP of 1.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-4-propoxybutanoate is sourced from PubChem (CID 106489904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).