N-(2-bromoethyl)-3-methyl-N-propylbut-2-en-1-amine

C10H20BrN — CID 107901132

IUPACN-(2-bromoethyl)-3-methyl-N-propylbut-2-en-1-amine
SMILESCCCN(CC=C(C)C)CCBr
InChIInChI=1S/C10H20BrN/c1-4-7-12(9-6-11)8-5-10(2)3/h5H,4,6-9H2,1-3H3
InChIKeyYPTWDJLNKYSRDJ-UHFFFAOYSA-N
MW234.18 g/mol
LogP3.06
Rot. Bonds6

About N-(2-bromoethyl)-3-methyl-N-propylbut-2-en-1-amine

N-(2-bromoethyl)-3-methyl-N-propylbut-2-en-1-amine (PubChem CID 107901132) has the molecular formula C10H20BrN and a molecular weight of 234.18 g/mol. Its IUPAC name is N-(2-bromoethyl)-3-methyl-N-propylbut-2-en-1-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-3-methyl-N-propylbut-2-en-1-amine
PubChem CID107901132
Molecular FormulaC10H20BrN
Molecular Weight234.18 g/mol
Exact Mass233.08
IUPAC NameN-(2-bromoethyl)-3-methyl-N-propylbut-2-en-1-amine
SMILESCCCN(CC=C(C)C)CCBr
InChIInChI=1S/C10H20BrN/c1-4-7-12(9-6-11)8-5-10(2)3/h5H,4,6-9H2,1-3H3
InChIKeyYPTWDJLNKYSRDJ-UHFFFAOYSA-N
XLogP3.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 53.06
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)-3-methyl-N-propylbut-2-en-1-amine?
The IUPAC name of N-(2-bromoethyl)-3-methyl-N-propylbut-2-en-1-amine (CID 107901132) is N-(2-bromoethyl)-3-methyl-N-propylbut-2-en-1-amine.
What is the SMILES notation for N-(2-bromoethyl)-3-methyl-N-propylbut-2-en-1-amine?
The canonical SMILES for N-(2-bromoethyl)-3-methyl-N-propylbut-2-en-1-amine is CCCN(CC=C(C)C)CCBr.
What is the InChIKey of N-(2-bromoethyl)-3-methyl-N-propylbut-2-en-1-amine?
The InChIKey is YPTWDJLNKYSRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BrN/c1-4-7-12(9-6-11)8-5-10(2)3/h5H,4,6-9H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-3-methyl-N-propylbut-2-en-1-amine?
N-(2-bromoethyl)-3-methyl-N-propylbut-2-en-1-amine has a molecular weight of 234.18 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-3-methyl-N-propylbut-2-en-1-amine is sourced from PubChem (CID 107901132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).