N'-[2-(3-bromo-4-methoxyphenyl)ethyl]ethane-1,2-diamine

C11H17BrN2O — CID 115195398

IUPACN'-[2-(3-bromo-4-methoxyphenyl)ethyl]ethane-1,2-diamine
SMILESCOc1ccc(CCNCCN)cc1Br
InChIInChI=1S/C11H17BrN2O/c1-15-11-3-2-9(8-10(11)12)4-6-14-7-5-13/h2-3,8,14H,4-7,13H2,1H3
InChIKeyRMCIVNRNRAAPIS-UHFFFAOYSA-N
MW273.17 g/mol
LogP1.55
Rot. Bonds6

About N'-[2-(3-bromo-4-methoxyphenyl)ethyl]ethane-1,2-diamine

N'-[2-(3-bromo-4-methoxyphenyl)ethyl]ethane-1,2-diamine (PubChem CID 115195398) has the molecular formula C11H17BrN2O and a molecular weight of 273.17 g/mol. Its IUPAC name is N'-[2-(3-bromo-4-methoxyphenyl)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(3-bromo-4-methoxyphenyl)ethyl]ethane-1,2-diamine
PubChem CID115195398
Molecular FormulaC11H17BrN2O
Molecular Weight273.17 g/mol
Exact Mass272.05
IUPAC NameN'-[2-(3-bromo-4-methoxyphenyl)ethyl]ethane-1,2-diamine
SMILESCOc1ccc(CCNCCN)cc1Br
InChIInChI=1S/C11H17BrN2O/c1-15-11-3-2-9(8-10(11)12)4-6-14-7-5-13/h2-3,8,14H,4-7,13H2,1H3
InChIKeyRMCIVNRNRAAPIS-UHFFFAOYSA-N
XLogP1.55
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195380
N'-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195388
2-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]butan-1-ol
CID 115250998
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
N'-[2-(3-chloro-4-methoxyphenyl)ethyl]propane-1,3-diamine
CID 115197303
N-[2-[2-(3-bromo-4-methoxyphenyl)ethoxy]ethyl]propan-1-amine
CID 65303163
2-(3-bromo-4-methoxyphenyl)ethanamine;(3,5-dimethylphenyl)methanamine
CID 158549441
2-(3-bromo-4-methoxyphenyl)-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 115208373
1-[[2-(3-bromo-4-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242478
3-(3-bromo-4-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865219
4-(3-bromo-4-methoxyphenyl)butan-1-ol
CID 64516496
2-[2-(3-bromo-4-methoxyphenyl)ethylamino]-2-methylpropan-1-ol
CID 115133534

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-bromo-4-methoxyphenyl)ethyl]ethane-1,2-diamine?
The IUPAC name of N'-[2-(3-bromo-4-methoxyphenyl)ethyl]ethane-1,2-diamine (CID 115195398) is N'-[2-(3-bromo-4-methoxyphenyl)ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-(3-bromo-4-methoxyphenyl)ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-(3-bromo-4-methoxyphenyl)ethyl]ethane-1,2-diamine is COc1ccc(CCNCCN)cc1Br.
What is the InChIKey of N'-[2-(3-bromo-4-methoxyphenyl)ethyl]ethane-1,2-diamine?
The InChIKey is RMCIVNRNRAAPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O/c1-15-11-3-2-9(8-10(11)12)4-6-14-7-5-13/h2-3,8,14H,4-7,13H2,1H3.
What are the key properties of N'-[2-(3-bromo-4-methoxyphenyl)ethyl]ethane-1,2-diamine?
N'-[2-(3-bromo-4-methoxyphenyl)ethyl]ethane-1,2-diamine has a molecular weight of 273.17 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-bromo-4-methoxyphenyl)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 115195398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).