1-aminoethyl dodecanoate;N-methylmethanamine oxide

C16H36N2O3 — CID 87346333

IUPAC1-aminoethyl dodecanoate;N-methylmethanamine oxide
SMILESCCCCCCCCCCCC(=O)OC(C)N.C[NH+](C)[O-]
InChIInChI=1S/C14H29NO2.C2H7NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)17-13(2)15;1-3(2)4/h13H,3-12,15H2,1-2H3;3H,1-2H3
InChIKeyMIGKVRYKESBBMA-UHFFFAOYSA-N
MW304.47 g/mol
LogP2.38
Rot. Bonds11

About 1-aminoethyl dodecanoate;N-methylmethanamine oxide

1-aminoethyl dodecanoate;N-methylmethanamine oxide (PubChem CID 87346333) has the molecular formula C16H36N2O3 and a molecular weight of 304.47 g/mol. Its IUPAC name is 1-aminoethyl dodecanoate;N-methylmethanamine oxide.

Molecular Properties

Compound Name1-aminoethyl dodecanoate;N-methylmethanamine oxide
PubChem CID87346333
Molecular FormulaC16H36N2O3
Molecular Weight304.47 g/mol
Exact Mass304.27
IUPAC Name1-aminoethyl dodecanoate;N-methylmethanamine oxide
SMILESCCCCCCCCCCCC(=O)OC(C)N.C[NH+](C)[O-]
InChIInChI=1S/C14H29NO2.C2H7NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)17-13(2)15;1-3(2)4/h13H,3-12,15H2,1-2H3;3H,1-2H3
InChIKeyMIGKVRYKESBBMA-UHFFFAOYSA-N
XLogP2.38
TPSA79.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-aminoethyl decanoate
CID 87547112
bis(1-aminoethyl) pentanedioate
CID 155104048
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
propan-2-yl undecanoate
CID 3016538
(1-amino-2-hydroxypropyl) decanoate
CID 154318837
1-aminopropyl hexadecanoate
CID 87346245
[(2S)-2-aminopropanoyl] undecanoate
CID 90134834
1-hydroxyethyl hexadecanoate
CID 87454687
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
1-hydroxyethyl decanoate
CID 176884014
CID 175702847
CID 175702847
[(2S)-1-propanoyloxypropan-2-yl] decanoate
CID 138105947

Frequently Asked Questions

What is the IUPAC name of 1-aminoethyl dodecanoate;N-methylmethanamine oxide?
The IUPAC name of 1-aminoethyl dodecanoate;N-methylmethanamine oxide (CID 87346333) is 1-aminoethyl dodecanoate;N-methylmethanamine oxide.
What is the SMILES notation for 1-aminoethyl dodecanoate;N-methylmethanamine oxide?
The canonical SMILES for 1-aminoethyl dodecanoate;N-methylmethanamine oxide is CCCCCCCCCCCC(=O)OC(C)N.C[NH+](C)[O-].
What is the InChIKey of 1-aminoethyl dodecanoate;N-methylmethanamine oxide?
The InChIKey is MIGKVRYKESBBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2.C2H7NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)17-13(2)15;1-3(2)4/h13H,3-12,15H2,1-2H3;3H,1-2H3.
What are the key properties of 1-aminoethyl dodecanoate;N-methylmethanamine oxide?
1-aminoethyl dodecanoate;N-methylmethanamine oxide has a molecular weight of 304.47 g/mol, XLogP of 2.38, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethyl dodecanoate;N-methylmethanamine oxide is sourced from PubChem (CID 87346333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).