N-[(E)-3-(3-bromo-4-chlorophenyl)prop-2-enyl]cyclopropanamine

C12H13BrClN — CID 83241851

IUPACN-[(E)-3-(3-bromo-4-chlorophenyl)prop-2-enyl]cyclopropanamine
SMILESClc1ccc(/C=C/CNC2CC2)cc1Br
InChIInChI=1S/C12H13BrClN/c13-11-8-9(3-6-12(11)14)2-1-7-15-10-4-5-10/h1-3,6,8,10,15H,4-5,7H2/b2-1+
InChIKeyVMYWHLHTPHBPDX-OWOJBTEDSA-N
MW286.60 g/mol
LogP3.87
Rot. Bonds4

About N-[(E)-3-(3-bromo-4-chlorophenyl)prop-2-enyl]cyclopropanamine

N-[(E)-3-(3-bromo-4-chlorophenyl)prop-2-enyl]cyclopropanamine (PubChem CID 83241851) has the molecular formula C12H13BrClN and a molecular weight of 286.60 g/mol. Its IUPAC name is N-[(E)-3-(3-bromo-4-chlorophenyl)prop-2-enyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(E)-3-(3-bromo-4-chlorophenyl)prop-2-enyl]cyclopropanamine
PubChem CID83241851
Molecular FormulaC12H13BrClN
Molecular Weight286.60 g/mol
Exact Mass284.99
IUPAC NameN-[(E)-3-(3-bromo-4-chlorophenyl)prop-2-enyl]cyclopropanamine
SMILESClc1ccc(/C=C/CNC2CC2)cc1Br
InChIInChI=1S/C12H13BrClN/c13-11-8-9(3-6-12(11)14)2-1-7-15-10-4-5-10/h1-3,6,8,10,15H,4-5,7H2/b2-1+
InChIKeyVMYWHLHTPHBPDX-OWOJBTEDSA-N
XLogP3.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.60
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2Z)-2-[(3-bromo-4-chlorophenyl)methylidene]-3-methylbutyl]cyclopropanamine
CID 83241300
N-[3-(4-propan-2-ylphenyl)prop-2-enyl]cyclopropanamine
CID 79348162
N-[3-(4-chlorophenyl)prop-2-enyl]cyclooctanamine
CID 4725017
N-[3-(3,4-dimethoxyphenyl)prop-2-enyl]cyclopropanamine
CID 79347286
1-N-[(E)-3-(4-bromophenyl)prop-2-enyl]-4-N-tert-butylcyclohexane-1,4-diamine
CID 58707399
tert-butyl N-[3-(3-bromo-4-chlorophenyl)prop-2-enyl]carbamate
CID 169468558
N-[(E)-3-(3-bromothiophen-2-yl)prop-2-enyl]cyclopropanamine
CID 115381587
N-[(E)-4-(3-chloro-4-methylphenyl)but-3-enyl]cyclopropanamine
CID 107561085
N-[3-(furan-3-yl)prop-2-enyl]cyclopropanamine
CID 79347716
N-[3-(3-phenoxyphenyl)prop-2-enyl]cyclopropanamine
CID 79347941
N-[3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-enyl]cyclopropanamine
CID 79346738
N-[[2-(3-bromo-4-chlorophenyl)pyrimidin-5-yl]methyl]cyclopropanamine
CID 115568435

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(3-bromo-4-chlorophenyl)prop-2-enyl]cyclopropanamine?
The IUPAC name of N-[(E)-3-(3-bromo-4-chlorophenyl)prop-2-enyl]cyclopropanamine (CID 83241851) is N-[(E)-3-(3-bromo-4-chlorophenyl)prop-2-enyl]cyclopropanamine.
What is the SMILES notation for N-[(E)-3-(3-bromo-4-chlorophenyl)prop-2-enyl]cyclopropanamine?
The canonical SMILES for N-[(E)-3-(3-bromo-4-chlorophenyl)prop-2-enyl]cyclopropanamine is Clc1ccc(/C=C/CNC2CC2)cc1Br.
What is the InChIKey of N-[(E)-3-(3-bromo-4-chlorophenyl)prop-2-enyl]cyclopropanamine?
The InChIKey is VMYWHLHTPHBPDX-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H13BrClN/c13-11-8-9(3-6-12(11)14)2-1-7-15-10-4-5-10/h1-3,6,8,10,15H,4-5,7H2/b2-1+.
What are the key properties of N-[(E)-3-(3-bromo-4-chlorophenyl)prop-2-enyl]cyclopropanamine?
N-[(E)-3-(3-bromo-4-chlorophenyl)prop-2-enyl]cyclopropanamine has a molecular weight of 286.60 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(3-bromo-4-chlorophenyl)prop-2-enyl]cyclopropanamine is sourced from PubChem (CID 83241851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).