N-(2-bromoethyl)-N-[(E)-but-2-enyl]cyclopropanamine

C9H16BrN — CID 107897728

IUPACN-(2-bromoethyl)-N-[(E)-but-2-enyl]cyclopropanamine
SMILESC/C=C/CN(CCBr)C1CC1
InChIInChI=1S/C9H16BrN/c1-2-3-7-11(8-6-10)9-4-5-9/h2-3,9H,4-8H2,1H3/b3-2+
InChIKeyMJKSJAMRJCZCJQ-NSCUHMNNSA-N
MW218.14 g/mol
LogP2.42
Rot. Bonds5

About N-(2-bromoethyl)-N-[(E)-but-2-enyl]cyclopropanamine

N-(2-bromoethyl)-N-[(E)-but-2-enyl]cyclopropanamine (PubChem CID 107897728) has the molecular formula C9H16BrN and a molecular weight of 218.14 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(E)-but-2-enyl]cyclopropanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(E)-but-2-enyl]cyclopropanamine
PubChem CID107897728
Molecular FormulaC9H16BrN
Molecular Weight218.14 g/mol
Exact Mass217.05
IUPAC NameN-(2-bromoethyl)-N-[(E)-but-2-enyl]cyclopropanamine
SMILESC/C=C/CN(CCBr)C1CC1
InChIInChI=1S/C9H16BrN/c1-2-3-7-11(8-6-10)9-4-5-9/h2-3,9H,4-8H2,1H3/b3-2+
InChIKeyMJKSJAMRJCZCJQ-NSCUHMNNSA-N
XLogP2.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.14
LogP ≤ 52.42
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-[(E)-but-2-enyl]cyclopropanamine?
The IUPAC name of N-(2-bromoethyl)-N-[(E)-but-2-enyl]cyclopropanamine (CID 107897728) is N-(2-bromoethyl)-N-[(E)-but-2-enyl]cyclopropanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(E)-but-2-enyl]cyclopropanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[(E)-but-2-enyl]cyclopropanamine is C/C=C/CN(CCBr)C1CC1.
What is the InChIKey of N-(2-bromoethyl)-N-[(E)-but-2-enyl]cyclopropanamine?
The InChIKey is MJKSJAMRJCZCJQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H16BrN/c1-2-3-7-11(8-6-10)9-4-5-9/h2-3,9H,4-8H2,1H3/b3-2+.
What are the key properties of N-(2-bromoethyl)-N-[(E)-but-2-enyl]cyclopropanamine?
N-(2-bromoethyl)-N-[(E)-but-2-enyl]cyclopropanamine has a molecular weight of 218.14 g/mol, XLogP of 2.42, 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-[(E)-but-2-enyl]cyclopropanamine is sourced from PubChem (CID 107897728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).