methyl 2-(aminomethyl)-4-butoxy-2-cyclopropylbutanoate

C13H25NO3 — CID 106489481

IUPACmethyl 2-(aminomethyl)-4-butoxy-2-cyclopropylbutanoate
SMILESCCCCOCCC(CN)(C(=O)OC)C1CC1
InChIInChI=1S/C13H25NO3/c1-3-4-8-17-9-7-13(10-14,11-5-6-11)12(15)16-2/h11H,3-10,14H2,1-2H3
InChIKeyWXTDMBGCZJFEKJ-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.72
Rot. Bonds9

About methyl 2-(aminomethyl)-4-butoxy-2-cyclopropylbutanoate

methyl 2-(aminomethyl)-4-butoxy-2-cyclopropylbutanoate (PubChem CID 106489481) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-4-butoxy-2-cyclopropylbutanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-4-butoxy-2-cyclopropylbutanoate
PubChem CID106489481
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Namemethyl 2-(aminomethyl)-4-butoxy-2-cyclopropylbutanoate
SMILESCCCCOCCC(CN)(C(=O)OC)C1CC1
InChIInChI=1S/C13H25NO3/c1-3-4-8-17-9-7-13(10-14,11-5-6-11)12(15)16-2/h11H,3-10,14H2,1-2H3
InChIKeyWXTDMBGCZJFEKJ-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-cyclopropyl-4-ethyloctanoate
CID 106489566
methyl 3-butoxy-2,2-dimethylpropanoate
CID 79623220
methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-4-propoxybutanoate
CID 106489904
methyl 2-(aminomethyl)-2-methyl-4-propoxybutanoate
CID 106487837
methyl 2-(aminomethyl)-4-butoxy-2-(4-fluorophenyl)butanoate
CID 106490844
methyl 2-(aminomethyl)-2-cyclopropyl-4-thiophen-3-ylbutanoate
CID 106489509
methyl 2-(aminomethyl)-4-butoxy-2-(2-methylphenyl)butanoate
CID 106509042
4-[2-(2-butoxyethoxy)ethoxy]-2-cyclopropyl-2-methylbutanoic acid
CID 104565072
3-butoxy-2-cyclopropyl-2-(ethylamino)propanamide
CID 63918660
methyl 2-(aminomethyl)-2-cyclopropyl-3-(3,3-difluorocyclopentyl)propanoate
CID 114226089
3-(2-butoxyethoxy)-2-cyclopropyl-2-(ethylamino)propanamide
CID 63919349
methyl 3-amino-2-[(4-amino-3-fluorophenyl)methyl]-2-cyclopropylpropanoate
CID 106489495

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-4-butoxy-2-cyclopropylbutanoate?
The IUPAC name of methyl 2-(aminomethyl)-4-butoxy-2-cyclopropylbutanoate (CID 106489481) is methyl 2-(aminomethyl)-4-butoxy-2-cyclopropylbutanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-4-butoxy-2-cyclopropylbutanoate?
The canonical SMILES for methyl 2-(aminomethyl)-4-butoxy-2-cyclopropylbutanoate is CCCCOCCC(CN)(C(=O)OC)C1CC1.
What is the InChIKey of methyl 2-(aminomethyl)-4-butoxy-2-cyclopropylbutanoate?
The InChIKey is WXTDMBGCZJFEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-3-4-8-17-9-7-13(10-14,11-5-6-11)12(15)16-2/h11H,3-10,14H2,1-2H3.
What are the key properties of methyl 2-(aminomethyl)-4-butoxy-2-cyclopropylbutanoate?
methyl 2-(aminomethyl)-4-butoxy-2-cyclopropylbutanoate 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)-4-butoxy-2-cyclopropylbutanoate is sourced from PubChem (CID 106489481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).