methyl 3-(dodecylamino)-2-iodopropanoate

C16H32INO2 — CID 103492046

IUPACmethyl 3-(dodecylamino)-2-iodopropanoate
SMILESCCCCCCCCCCCCNCC(I)C(=O)OC
InChIInChI=1S/C16H32INO2/c1-3-4-5-6-7-8-9-10-11-12-13-18-14-15(17)16(19)20-2/h15,18H,3-14H2,1-2H3
InChIKeyRHEKQWAJQNLUOC-UHFFFAOYSA-N
MW397.34 g/mol
LogP4.47
Rot. Bonds14

About methyl 3-(dodecylamino)-2-iodopropanoate

methyl 3-(dodecylamino)-2-iodopropanoate (PubChem CID 103492046) has the molecular formula C16H32INO2 and a molecular weight of 397.34 g/mol. Its IUPAC name is methyl 3-(dodecylamino)-2-iodopropanoate.

Molecular Properties

Compound Namemethyl 3-(dodecylamino)-2-iodopropanoate
PubChem CID103492046
Molecular FormulaC16H32INO2
Molecular Weight397.34 g/mol
Exact Mass397.15
IUPAC Namemethyl 3-(dodecylamino)-2-iodopropanoate
SMILESCCCCCCCCCCCCNCC(I)C(=O)OC
InChIInChI=1S/C16H32INO2/c1-3-4-5-6-7-8-9-10-11-12-13-18-14-15(17)16(19)20-2/h15,18H,3-14H2,1-2H3
InChIKeyRHEKQWAJQNLUOC-UHFFFAOYSA-N
XLogP4.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-(octylamino)propanoate
CID 103261436
methyl 2-chloro-3-(nonylamino)propanoate
CID 103491742
methyl 2-iodo-3-(2-methoxyethylamino)propanoate
CID 103492044
methyl 3-(2-fluoroethylamino)-2-iodopropanoate
CID 103491977
1-(2-aminoethylamino)-3-(dodecylamino)propan-2-ol
CID 155255098
methyl 2-iodo-3-[2-(3-methoxypropoxy)ethylamino]propanoate
CID 103492196
N-(2,2-dimethoxyethyl)dodecan-1-amine
CID 10308222
methyl 2-(octylamino)propanoate
CID 60780709
2-methyl-3-(pentylamino)propanamide
CID 43312009
methyl 2-(tetradecylamino)propanoate
CID 174995791
methyl 3-(2-cyclopropylethylamino)-2-iodopropanoate
CID 103491987
2-(pentacosylamino)ethane-1,1-diol
CID 87068456

Frequently Asked Questions

What is the IUPAC name of methyl 3-(dodecylamino)-2-iodopropanoate?
The IUPAC name of methyl 3-(dodecylamino)-2-iodopropanoate (CID 103492046) is methyl 3-(dodecylamino)-2-iodopropanoate.
What is the SMILES notation for methyl 3-(dodecylamino)-2-iodopropanoate?
The canonical SMILES for methyl 3-(dodecylamino)-2-iodopropanoate is CCCCCCCCCCCCNCC(I)C(=O)OC.
What is the InChIKey of methyl 3-(dodecylamino)-2-iodopropanoate?
The InChIKey is RHEKQWAJQNLUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32INO2/c1-3-4-5-6-7-8-9-10-11-12-13-18-14-15(17)16(19)20-2/h15,18H,3-14H2,1-2H3.
What are the key properties of methyl 3-(dodecylamino)-2-iodopropanoate?
methyl 3-(dodecylamino)-2-iodopropanoate has a molecular weight of 397.34 g/mol, XLogP of 4.47, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dodecylamino)-2-iodopropanoate is sourced from PubChem (CID 103492046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).