N-(2-bromoethyl)-N-propyloctan-1-amine

C13H28BrN — CID 80680476

IUPACN-(2-bromoethyl)-N-propyloctan-1-amine
SMILESCCCCCCCCN(CCC)CCBr
InChIInChI=1S/C13H28BrN/c1-3-5-6-7-8-9-12-15(11-4-2)13-10-14/h3-13H2,1-2H3
InChIKeyHVSSCVKZQZWGNG-UHFFFAOYSA-N
MW278.28 g/mol
LogP4.45
Rot. Bonds11

About N-(2-bromoethyl)-N-propyloctan-1-amine

N-(2-bromoethyl)-N-propyloctan-1-amine (PubChem CID 80680476) has the molecular formula C13H28BrN and a molecular weight of 278.28 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-propyloctan-1-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-propyloctan-1-amine
PubChem CID80680476
Molecular FormulaC13H28BrN
Molecular Weight278.28 g/mol
Exact Mass277.14
IUPAC NameN-(2-bromoethyl)-N-propyloctan-1-amine
SMILESCCCCCCCCN(CCC)CCBr
InChIInChI=1S/C13H28BrN/c1-3-5-6-7-8-9-12-15(11-4-2)13-10-14/h3-13H2,1-2H3
InChIKeyHVSSCVKZQZWGNG-UHFFFAOYSA-N
XLogP4.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

N-(2-bromoethyl)-N-propylbutan-1-amine
CID 80672792
N-dodecyl-N-propylpentadecan-1-amine;tridecane
CID 177194050
N,N-dipentylhexadecan-1-amine
CID 139723811
N,N-dipentylpentadecan-1-amine
CID 139722952
N,N-didodecyltridecan-1-amine
CID 87212898
N,N-dioctyloctan-1-amine
CID 14227
N-docosyl-N-icosyldocosan-1-amine
CID 23464225
N,N-dihexyloctan-1-amine
CID 21418080
N,N,N',N'-tetra(undecyl)pentane-1,5-diamine
CID 152635971
N-pentadecyl-N-pentylpentadecan-1-amine
CID 139722928
N-heptadecyl-N-heptylheptadecan-1-amine
CID 139722683
N,N-didecyltridecan-1-amine
CID 139723202

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-propyloctan-1-amine?
The IUPAC name of N-(2-bromoethyl)-N-propyloctan-1-amine (CID 80680476) is N-(2-bromoethyl)-N-propyloctan-1-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-propyloctan-1-amine?
The canonical SMILES for N-(2-bromoethyl)-N-propyloctan-1-amine is CCCCCCCCN(CCC)CCBr.
What is the InChIKey of N-(2-bromoethyl)-N-propyloctan-1-amine?
The InChIKey is HVSSCVKZQZWGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28BrN/c1-3-5-6-7-8-9-12-15(11-4-2)13-10-14/h3-13H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-propyloctan-1-amine?
N-(2-bromoethyl)-N-propyloctan-1-amine has a molecular weight of 278.28 g/mol, XLogP of 4.45, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-propyloctan-1-amine is sourced from PubChem (CID 80680476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).