ethyl 2-(aminomethyl)-2-(3-methoxypropyl)-4-methylpentanoate

C13H27NO3 — CID 106488906

IUPACethyl 2-(aminomethyl)-2-(3-methoxypropyl)-4-methylpentanoate
SMILESCCOC(=O)C(CN)(CCCOC)CC(C)C
InChIInChI=1S/C13H27NO3/c1-5-17-12(15)13(10-14,9-11(2)3)7-6-8-16-4/h11H,5-10,14H2,1-4H3
InChIKeyBZXQRPBQWYWLAI-UHFFFAOYSA-N
MW245.36 g/mol
LogP1.97
Rot. Bonds9

About ethyl 2-(aminomethyl)-2-(3-methoxypropyl)-4-methylpentanoate

ethyl 2-(aminomethyl)-2-(3-methoxypropyl)-4-methylpentanoate (PubChem CID 106488906) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-2-(3-methoxypropyl)-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-2-(3-methoxypropyl)-4-methylpentanoate
PubChem CID106488906
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Nameethyl 2-(aminomethyl)-2-(3-methoxypropyl)-4-methylpentanoate
SMILESCCOC(=O)C(CN)(CCCOC)CC(C)C
InChIInChI=1S/C13H27NO3/c1-5-17-12(15)13(10-14,9-11(2)3)7-6-8-16-4/h11H,5-10,14H2,1-4H3
InChIKeyBZXQRPBQWYWLAI-UHFFFAOYSA-N
XLogP1.97
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 51.97
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

ethyl 2-(aminomethyl)-2-(methoxymethyl)-4-methylpentanoate
CID 106488843
ethyl 2-(aminomethyl)-4-methyl-2-(2,2,2-trifluoroethyl)pentanoate
CID 106488875
ethyl 2-(aminomethyl)-2-ethyl-4-[2-(2-methoxyethoxy)ethoxy]butanoate
CID 106487669
ethyl 2-(aminomethyl)-2-(cyclobutylmethyl)-4-methylpentanoate
CID 106488952
ethyl 2-(aminomethyl)-2-[2-(3-methoxypropoxy)ethyl]-3-methylbutanoate
CID 106488716
ethyl 2-(aminomethyl)-2-(cyclohexylmethyl)-4-methylpentanoate
CID 106488918
ethyl 2-(aminomethyl)-4-methyl-2-[(4-methylphenyl)methyl]pentanoate
CID 106488870
ethyl 2-(aminomethyl)-2-[2-(3-methylbutoxy)ethyl]pentanoate
CID 106488335
ethyl 2,2-difluoro-4-methoxybutanoate
CID 154655517
2-(aminomethyl)-2-(3-fluoropropyl)-4-methylpentanoic acid
CID 106489017
ethyl 2-(aminomethyl)-2-(3,5-difluorophenyl)-5-methoxypentanoate
CID 106490323
ethyl 2-(aminomethyl)-2-ethyl-5-hydroxyhexanoate
CID 106487510

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-2-(3-methoxypropyl)-4-methylpentanoate?
The IUPAC name of ethyl 2-(aminomethyl)-2-(3-methoxypropyl)-4-methylpentanoate (CID 106488906) is ethyl 2-(aminomethyl)-2-(3-methoxypropyl)-4-methylpentanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-2-(3-methoxypropyl)-4-methylpentanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-2-(3-methoxypropyl)-4-methylpentanoate is CCOC(=O)C(CN)(CCCOC)CC(C)C.
What is the InChIKey of ethyl 2-(aminomethyl)-2-(3-methoxypropyl)-4-methylpentanoate?
The InChIKey is BZXQRPBQWYWLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-5-17-12(15)13(10-14,9-11(2)3)7-6-8-16-4/h11H,5-10,14H2,1-4H3.
What are the key properties of ethyl 2-(aminomethyl)-2-(3-methoxypropyl)-4-methylpentanoate?
ethyl 2-(aminomethyl)-2-(3-methoxypropyl)-4-methylpentanoate has a molecular weight of 245.36 g/mol, XLogP of 1.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-2-(3-methoxypropyl)-4-methylpentanoate is sourced from PubChem (CID 106488906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).