2-(2-aminoethyl)-2-bromohexadecanoic acid

C18H36BrNO2 — CID 87421533

IUPAC2-(2-aminoethyl)-2-bromohexadecanoic acid
SMILESCCCCCCCCCCCCCCC(Br)(CCN)C(=O)O
InChIInChI=1S/C18H36BrNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(19,15-16-20)17(21)22/h2-16,20H2,1H3,(H,21,22)
InChIKeyXGVQTOGANBHJFL-UHFFFAOYSA-N
MW378.40 g/mol
LogP5.64
Rot. Bonds16

About 2-(2-aminoethyl)-2-bromohexadecanoic acid

2-(2-aminoethyl)-2-bromohexadecanoic acid (PubChem CID 87421533) has the molecular formula C18H36BrNO2 and a molecular weight of 378.40 g/mol. Its IUPAC name is 2-(2-aminoethyl)-2-bromohexadecanoic acid.

Molecular Properties

Compound Name2-(2-aminoethyl)-2-bromohexadecanoic acid
PubChem CID87421533
Molecular FormulaC18H36BrNO2
Molecular Weight378.40 g/mol
Exact Mass377.19
IUPAC Name2-(2-aminoethyl)-2-bromohexadecanoic acid
SMILESCCCCCCCCCCCCCCC(Br)(CCN)C(=O)O
InChIInChI=1S/C18H36BrNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(19,15-16-20)17(21)22/h2-16,20H2,1H3,(H,21,22)
InChIKeyXGVQTOGANBHJFL-UHFFFAOYSA-N
XLogP5.64
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.40
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-bromo-2-pentyloctanoic acid
CID 178066867
2-amino-2-(4-aminobutyl)icosanoic acid;dihydrochloride
CID 20978392
decan-1-amine;2,2-dihydroxyoctadecanoic acid
CID 158461548
2-bromo-2-chlorooctadecanoic acid
CID 154381060
2-bromo-2-butyloctanoyl chloride
CID 178066892
2-(aminomethyl)-2-octyldecanoic acid
CID 54024199
2-amino-2-octadecylicosanoic acid
CID 18935913
2-methyl-2-(methylamino)pentadecanoic acid
CID 90221334
2-methyl-2-(methylamino)nonanoic acid
CID 43753674
2-(6-aminohexylamino)-2-decylpropanedioic acid
CID 162477286
2-(2-aminoethyl)-2,8-dibromononanamide
CID 175345055
2-dodecyl-2-octyltetradecanoic acid
CID 24889792

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-2-bromohexadecanoic acid?
The IUPAC name of 2-(2-aminoethyl)-2-bromohexadecanoic acid (CID 87421533) is 2-(2-aminoethyl)-2-bromohexadecanoic acid.
What is the SMILES notation for 2-(2-aminoethyl)-2-bromohexadecanoic acid?
The canonical SMILES for 2-(2-aminoethyl)-2-bromohexadecanoic acid is CCCCCCCCCCCCCCC(Br)(CCN)C(=O)O.
What is the InChIKey of 2-(2-aminoethyl)-2-bromohexadecanoic acid?
The InChIKey is XGVQTOGANBHJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36BrNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(19,15-16-20)17(21)22/h2-16,20H2,1H3,(H,21,22).
What are the key properties of 2-(2-aminoethyl)-2-bromohexadecanoic acid?
2-(2-aminoethyl)-2-bromohexadecanoic acid has a molecular weight of 378.40 g/mol, XLogP of 5.64, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-2-bromohexadecanoic acid is sourced from PubChem (CID 87421533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).