N-(2-bromoethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]cyclopropanamine

C13H17Br2NO — CID 80670003

IUPACN-(2-bromoethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]cyclopropanamine
SMILESCOc1ccc(CN(CCBr)C2CC2)cc1Br
InChIInChI=1S/C13H17Br2NO/c1-17-13-5-2-10(8-12(13)15)9-16(7-6-14)11-3-4-11/h2,5,8,11H,3-4,6-7,9H2,1H3
InChIKeyGXMXZGBTBTZFJZ-UHFFFAOYSA-N
MW363.09 g/mol
LogP3.82
Rot. Bonds6

About N-(2-bromoethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]cyclopropanamine

N-(2-bromoethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]cyclopropanamine (PubChem CID 80670003) has the molecular formula C13H17Br2NO and a molecular weight of 363.09 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]cyclopropanamine
PubChem CID80670003
Molecular FormulaC13H17Br2NO
Molecular Weight363.09 g/mol
Exact Mass360.97
IUPAC NameN-(2-bromoethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]cyclopropanamine
SMILESCOc1ccc(CN(CCBr)C2CC2)cc1Br
InChIInChI=1S/C13H17Br2NO/c1-17-13-5-2-10(8-12(13)15)9-16(7-6-14)11-3-4-11/h2,5,8,11H,3-4,6-7,9H2,1H3
InChIKeyGXMXZGBTBTZFJZ-UHFFFAOYSA-N
XLogP3.82
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.09
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylcyclohexanamine
CID 60687002
N-[(3-bromo-4-methoxyphenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine
CID 106621675
2-[(3-bromo-4-methoxyphenyl)methyl-cyclopentylamino]-N'-hydroxyethanimidamide
CID 77044469
4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]cyclohexan-1-ol
CID 115149526
N-[(3-bromo-4-methoxyphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106624874
N-(2-bromoethyl)-N-[(2-methoxyphenyl)methyl]cyclopropanamine
CID 80666884
N-[(3-bromo-4-methoxyphenyl)methyl]-N,1-dimethylpiperidin-4-amine
CID 2838335
N-(2-bromoethyl)-N-[(3-bromo-4-fluorophenyl)methyl]cyclohexanamine
CID 80674032
4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]cyclohexan-1-one
CID 79120433
N-(2-bromoethyl)-N-(2,3-dihydro-1H-inden-5-ylmethyl)cyclopropanamine
CID 80669807
5-[[cyclopropyl(propyl)amino]methyl]-2-methoxybenzonitrile
CID 65344348
N-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylbutan-1-amine
CID 60688736

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]cyclopropanamine?
The IUPAC name of N-(2-bromoethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]cyclopropanamine (CID 80670003) is N-(2-bromoethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]cyclopropanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]cyclopropanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]cyclopropanamine is COc1ccc(CN(CCBr)C2CC2)cc1Br.
What is the InChIKey of N-(2-bromoethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]cyclopropanamine?
The InChIKey is GXMXZGBTBTZFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO/c1-17-13-5-2-10(8-12(13)15)9-16(7-6-14)11-3-4-11/h2,5,8,11H,3-4,6-7,9H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]cyclopropanamine?
N-(2-bromoethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]cyclopropanamine has a molecular weight of 363.09 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]cyclopropanamine is sourced from PubChem (CID 80670003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).