N-[3-bromo-2-(methoxymethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine

C13H21BrN2O — CID 114525098

IUPACN-[3-bromo-2-(methoxymethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCOCc1c(Br)cccc1NCCCN(C)C
InChIInChI=1S/C13H21BrN2O/c1-16(2)9-5-8-15-13-7-4-6-12(14)11(13)10-17-3/h4,6-7,15H,5,8-10H2,1-3H3
InChIKeyIXEBHXSVLIDAED-UHFFFAOYSA-N
MW301.23 g/mol
LogP2.96
Rot. Bonds7

About N-[3-bromo-2-(methoxymethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine

N-[3-bromo-2-(methoxymethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 114525098) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is N-[3-bromo-2-(methoxymethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[3-bromo-2-(methoxymethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID114525098
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC NameN-[3-bromo-2-(methoxymethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCOCc1c(Br)cccc1NCCCN(C)C
InChIInChI=1S/C13H21BrN2O/c1-16(2)9-5-8-15-13-7-4-6-12(14)11(13)10-17-3/h4,6-7,15H,5,8-10H2,1-3H3
InChIKeyIXEBHXSVLIDAED-UHFFFAOYSA-N
XLogP2.96
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-2-(methoxymethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[3-bromo-2-(methoxymethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine (CID 114525098) is N-[3-bromo-2-(methoxymethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[3-bromo-2-(methoxymethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[3-bromo-2-(methoxymethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine is COCc1c(Br)cccc1NCCCN(C)C.
What is the InChIKey of N-[3-bromo-2-(methoxymethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is IXEBHXSVLIDAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-16(2)9-5-8-15-13-7-4-6-12(14)11(13)10-17-3/h4,6-7,15H,5,8-10H2,1-3H3.
What are the key properties of N-[3-bromo-2-(methoxymethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine?
N-[3-bromo-2-(methoxymethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 301.23 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-2-(methoxymethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 114525098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).