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

C9H20BrN — CID 80672792

IUPACN-(2-bromoethyl)-N-propylbutan-1-amine
SMILESCCCCN(CCC)CCBr
InChIInChI=1S/C9H20BrN/c1-3-5-8-11(7-4-2)9-6-10/h3-9H2,1-2H3
InChIKeyASZCVDZQKZGGEX-UHFFFAOYSA-N
MW222.17 g/mol
LogP2.89
Rot. Bonds7

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

N-(2-bromoethyl)-N-propylbutan-1-amine (PubChem CID 80672792) has the molecular formula C9H20BrN and a molecular weight of 222.17 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-propylbutan-1-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-propylbutan-1-amine
PubChem CID80672792
Molecular FormulaC9H20BrN
Molecular Weight222.17 g/mol
Exact Mass221.08
IUPAC NameN-(2-bromoethyl)-N-propylbutan-1-amine
SMILESCCCCN(CCC)CCBr
InChIInChI=1S/C9H20BrN/c1-3-5-8-11(7-4-2)9-6-10/h3-9H2,1-2H3
InChIKeyASZCVDZQKZGGEX-UHFFFAOYSA-N
XLogP2.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-N-propyloctan-1-amine
CID 80680476
N,N-dipropylbutan-1-amine;hydrofluoride
CID 19783533
bromomethane;N,N-dibutylbutan-1-amine
CID 87916924
N,N-dibutylbutan-1-amine;trihydrate
CID 173345147
N,N-dibutylbutan-1-amine;tetrahydrate
CID 172865997
N,N,N',N'-tetrabutylethane-1,2-diamine
CID 5224972
boric acid;bis(N,N-dibutylbutan-1-amine)
CID 172841761
N,N-diethylbutan-1-amine;N,N-diethylpropan-1-amine
CID 160933502
N-dodecyl-N-propylpentadecan-1-amine;tridecane
CID 177194050
N-(2-iodoethyl)-N-propylbutan-1-amine
CID 143831432
N,N-dibutylbutan-1-amine;hydrogen peroxide
CID 87070191
N,N-dibutylbutan-1-amine;molecular hydrogen
CID 174513596

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-propylbutan-1-amine?
The IUPAC name of N-(2-bromoethyl)-N-propylbutan-1-amine (CID 80672792) is N-(2-bromoethyl)-N-propylbutan-1-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-propylbutan-1-amine?
The canonical SMILES for N-(2-bromoethyl)-N-propylbutan-1-amine is CCCCN(CCC)CCBr.
What is the InChIKey of N-(2-bromoethyl)-N-propylbutan-1-amine?
The InChIKey is ASZCVDZQKZGGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20BrN/c1-3-5-8-11(7-4-2)9-6-10/h3-9H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-propylbutan-1-amine?
N-(2-bromoethyl)-N-propylbutan-1-amine has a molecular weight of 222.17 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-propylbutan-1-amine is sourced from PubChem (CID 80672792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).