(E)-N-(2-bromoethyl)but-2-en-1-amine

C6H12BrN — CID 107897799

IUPAC(E)-N-(2-bromoethyl)but-2-en-1-amine
SMILESC/C=C/CNCCBr
InChIInChI=1S/C6H12BrN/c1-2-3-5-8-6-4-7/h2-3,8H,4-6H2,1H3/b3-2+
InChIKeyRPHPBXDTAJEACL-NSCUHMNNSA-N
MW178.07 g/mol
LogP1.55
Rot. Bonds4

About (E)-N-(2-bromoethyl)but-2-en-1-amine

(E)-N-(2-bromoethyl)but-2-en-1-amine (PubChem CID 107897799) has the molecular formula C6H12BrN and a molecular weight of 178.07 g/mol. Its IUPAC name is (E)-N-(2-bromoethyl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-(2-bromoethyl)but-2-en-1-amine
PubChem CID107897799
Molecular FormulaC6H12BrN
Molecular Weight178.07 g/mol
Exact Mass177.02
IUPAC Name(E)-N-(2-bromoethyl)but-2-en-1-amine
SMILESC/C=C/CNCCBr
InChIInChI=1S/C6H12BrN/c1-2-3-5-8-6-4-7/h2-3,8H,4-6H2,1H3/b3-2+
InChIKeyRPHPBXDTAJEACL-NSCUHMNNSA-N
XLogP1.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.07
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (E)-N-(2-bromoethyl)but-2-en-1-amine?
The IUPAC name of (E)-N-(2-bromoethyl)but-2-en-1-amine (CID 107897799) is (E)-N-(2-bromoethyl)but-2-en-1-amine.
What is the SMILES notation for (E)-N-(2-bromoethyl)but-2-en-1-amine?
The canonical SMILES for (E)-N-(2-bromoethyl)but-2-en-1-amine is C/C=C/CNCCBr.
What is the InChIKey of (E)-N-(2-bromoethyl)but-2-en-1-amine?
The InChIKey is RPHPBXDTAJEACL-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H12BrN/c1-2-3-5-8-6-4-7/h2-3,8H,4-6H2,1H3/b3-2+.
What are the key properties of (E)-N-(2-bromoethyl)but-2-en-1-amine?
(E)-N-(2-bromoethyl)but-2-en-1-amine has a molecular weight of 178.07 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-bromoethyl)but-2-en-1-amine is sourced from PubChem (CID 107897799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).