N-(2-bromoethyl)-N-ethyl-3-methylbut-2-en-1-amine

C9H18BrN — CID 107901127

IUPACN-(2-bromoethyl)-N-ethyl-3-methylbut-2-en-1-amine
SMILESCCN(CC=C(C)C)CCBr
InChIInChI=1S/C9H18BrN/c1-4-11(8-6-10)7-5-9(2)3/h5H,4,6-8H2,1-3H3
InChIKeyVUCQAZLMFYNYQO-UHFFFAOYSA-N
MW220.15 g/mol
LogP2.67
Rot. Bonds5

About N-(2-bromoethyl)-N-ethyl-3-methylbut-2-en-1-amine

N-(2-bromoethyl)-N-ethyl-3-methylbut-2-en-1-amine (PubChem CID 107901127) has the molecular formula C9H18BrN and a molecular weight of 220.15 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-ethyl-3-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-ethyl-3-methylbut-2-en-1-amine
PubChem CID107901127
Molecular FormulaC9H18BrN
Molecular Weight220.15 g/mol
Exact Mass219.06
IUPAC NameN-(2-bromoethyl)-N-ethyl-3-methylbut-2-en-1-amine
SMILESCCN(CC=C(C)C)CCBr
InChIInChI=1S/C9H18BrN/c1-4-11(8-6-10)7-5-9(2)3/h5H,4,6-8H2,1-3H3
InChIKeyVUCQAZLMFYNYQO-UHFFFAOYSA-N
XLogP2.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-ethyl-3-methylbut-2-en-1-amine?
The IUPAC name of N-(2-bromoethyl)-N-ethyl-3-methylbut-2-en-1-amine (CID 107901127) is N-(2-bromoethyl)-N-ethyl-3-methylbut-2-en-1-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-ethyl-3-methylbut-2-en-1-amine?
The canonical SMILES for N-(2-bromoethyl)-N-ethyl-3-methylbut-2-en-1-amine is CCN(CC=C(C)C)CCBr.
What is the InChIKey of N-(2-bromoethyl)-N-ethyl-3-methylbut-2-en-1-amine?
The InChIKey is VUCQAZLMFYNYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrN/c1-4-11(8-6-10)7-5-9(2)3/h5H,4,6-8H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-N-ethyl-3-methylbut-2-en-1-amine?
N-(2-bromoethyl)-N-ethyl-3-methylbut-2-en-1-amine has a molecular weight of 220.15 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-ethyl-3-methylbut-2-en-1-amine is sourced from PubChem (CID 107901127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).