N-(2-bromoethyl)-N-[(E)-but-2-enyl]pentan-3-amine

C11H22BrN — CID 107897747

IUPACN-(2-bromoethyl)-N-[(E)-but-2-enyl]pentan-3-amine
SMILESC/C=C/CN(CCBr)C(CC)CC
InChIInChI=1S/C11H22BrN/c1-4-7-9-13(10-8-12)11(5-2)6-3/h4,7,11H,5-6,8-10H2,1-3H3/b7-4+
InChIKeyFDCVZLQIOVMEAF-QPJJXVBHSA-N
MW248.21 g/mol
LogP3.45
Rot. Bonds7

About N-(2-bromoethyl)-N-[(E)-but-2-enyl]pentan-3-amine

N-(2-bromoethyl)-N-[(E)-but-2-enyl]pentan-3-amine (PubChem CID 107897747) has the molecular formula C11H22BrN and a molecular weight of 248.21 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(E)-but-2-enyl]pentan-3-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(E)-but-2-enyl]pentan-3-amine
PubChem CID107897747
Molecular FormulaC11H22BrN
Molecular Weight248.21 g/mol
Exact Mass247.09
IUPAC NameN-(2-bromoethyl)-N-[(E)-but-2-enyl]pentan-3-amine
SMILESC/C=C/CN(CCBr)C(CC)CC
InChIInChI=1S/C11H22BrN/c1-4-7-9-13(10-8-12)11(5-2)6-3/h4,7,11H,5-6,8-10H2,1-3H3/b7-4+
InChIKeyFDCVZLQIOVMEAF-QPJJXVBHSA-N
XLogP3.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 53.45
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'}

Analyze N-(2-bromoethyl)-N-[(E)-but-2-enyl]pentan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(E)-but-2-enyl]pentan-3-amine?
The IUPAC name of N-(2-bromoethyl)-N-[(E)-but-2-enyl]pentan-3-amine (CID 107897747) is N-(2-bromoethyl)-N-[(E)-but-2-enyl]pentan-3-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(E)-but-2-enyl]pentan-3-amine?
The canonical SMILES for N-(2-bromoethyl)-N-[(E)-but-2-enyl]pentan-3-amine is C/C=C/CN(CCBr)C(CC)CC.
What is the InChIKey of N-(2-bromoethyl)-N-[(E)-but-2-enyl]pentan-3-amine?
The InChIKey is FDCVZLQIOVMEAF-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H22BrN/c1-4-7-9-13(10-8-12)11(5-2)6-3/h4,7,11H,5-6,8-10H2,1-3H3/b7-4+.
What are the key properties of N-(2-bromoethyl)-N-[(E)-but-2-enyl]pentan-3-amine?
N-(2-bromoethyl)-N-[(E)-but-2-enyl]pentan-3-amine has a molecular weight of 248.21 g/mol, XLogP of 3.45, 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-[(E)-but-2-enyl]pentan-3-amine is sourced from PubChem (CID 107897747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).