methyl 2-bromo-3-(octylamino)propanoate

C12H24BrNO2 — CID 103261436

IUPACmethyl 2-bromo-3-(octylamino)propanoate
SMILESCCCCCCCCNCC(Br)C(=O)OC
InChIInChI=1S/C12H24BrNO2/c1-3-4-5-6-7-8-9-14-10-11(13)12(15)16-2/h11,14H,3-10H2,1-2H3
InChIKeyRPESXTNFLLRLON-UHFFFAOYSA-N
MW294.23 g/mol
LogP2.87
Rot. Bonds10

About methyl 2-bromo-3-(octylamino)propanoate

methyl 2-bromo-3-(octylamino)propanoate (PubChem CID 103261436) has the molecular formula C12H24BrNO2 and a molecular weight of 294.23 g/mol. Its IUPAC name is methyl 2-bromo-3-(octylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(octylamino)propanoate
PubChem CID103261436
Molecular FormulaC12H24BrNO2
Molecular Weight294.23 g/mol
Exact Mass293.10
IUPAC Namemethyl 2-bromo-3-(octylamino)propanoate
SMILESCCCCCCCCNCC(Br)C(=O)OC
InChIInChI=1S/C12H24BrNO2/c1-3-4-5-6-7-8-9-14-10-11(13)12(15)16-2/h11,14H,3-10H2,1-2H3
InChIKeyRPESXTNFLLRLON-UHFFFAOYSA-N
XLogP2.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 52.87
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'}

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Related Compounds

methyl 2-chloro-3-(nonylamino)propanoate
CID 103491742
methyl 3-(3-aminopropylamino)-2-bromopropanoate
CID 103248096
methyl 3-(dodecylamino)-2-iodopropanoate
CID 103492046
methyl 2-bromo-3-[3-(diethylamino)propylamino]propanoate
CID 103234576
methyl (2S)-2-bromotetradecanoate
CID 95858647
methyl (2R,3S)-2,3-dibromononanoate
CID 134966243
methyl 2-(tetradecylamino)propanoate
CID 174995791
methyl 2-(octylamino)propanoate
CID 60780709
methyl 2-bromo-3-[3-(2,2,2-trifluoroethoxy)propylamino]propanoate
CID 103492218
methyl 3-bromo-2-hydroxyhexadecanoate
CID 71429988
methyl 2-bromo-3-(2-propan-2-ylsulfonylethylamino)propanoate
CID 106731485
N-(2,2-dimethoxyethyl)dodecan-1-amine
CID 10308222

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(octylamino)propanoate?
The IUPAC name of methyl 2-bromo-3-(octylamino)propanoate (CID 103261436) is methyl 2-bromo-3-(octylamino)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(octylamino)propanoate?
The canonical SMILES for methyl 2-bromo-3-(octylamino)propanoate is CCCCCCCCNCC(Br)C(=O)OC.
What is the InChIKey of methyl 2-bromo-3-(octylamino)propanoate?
The InChIKey is RPESXTNFLLRLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BrNO2/c1-3-4-5-6-7-8-9-14-10-11(13)12(15)16-2/h11,14H,3-10H2,1-2H3.
What are the key properties of methyl 2-bromo-3-(octylamino)propanoate?
methyl 2-bromo-3-(octylamino)propanoate has a molecular weight of 294.23 g/mol, XLogP of 2.87, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(octylamino)propanoate is sourced from PubChem (CID 103261436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).