N-[2-(3-bromo-2,4-dimethoxyphenyl)ethyl]propan-1-amine

C13H20BrNO2 — CID 103523799

IUPACN-[2-(3-bromo-2,4-dimethoxyphenyl)ethyl]propan-1-amine
SMILESCCCNCCc1ccc(OC)c(Br)c1OC
InChIInChI=1S/C13H20BrNO2/c1-4-8-15-9-7-10-5-6-11(16-2)12(14)13(10)17-3/h5-6,15H,4,7-9H2,1-3H3
InChIKeyXYZXXCFLHDWZHL-UHFFFAOYSA-N
MW302.21 g/mol
LogP3.01
Rot. Bonds7

About N-[2-(3-bromo-2,4-dimethoxyphenyl)ethyl]propan-1-amine

N-[2-(3-bromo-2,4-dimethoxyphenyl)ethyl]propan-1-amine (PubChem CID 103523799) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is N-[2-(3-bromo-2,4-dimethoxyphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromo-2,4-dimethoxyphenyl)ethyl]propan-1-amine
PubChem CID103523799
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC NameN-[2-(3-bromo-2,4-dimethoxyphenyl)ethyl]propan-1-amine
SMILESCCCNCCc1ccc(OC)c(Br)c1OC
InChIInChI=1S/C13H20BrNO2/c1-4-8-15-9-7-10-5-6-11(16-2)12(14)13(10)17-3/h5-6,15H,4,7-9H2,1-3H3
InChIKeyXYZXXCFLHDWZHL-UHFFFAOYSA-N
XLogP3.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 53.01
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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Related Compounds

3-(3-bromo-2,4-dimethoxyphenyl)-2-methyl-N-propylpropan-1-amine
CID 103523899
N-[2-[2-(2,3,4-trimethoxyphenyl)ethoxy]ethyl]propan-1-amine
CID 65302821
2-(3-bromo-2,4-dimethoxyphenyl)-4-(propylamino)butan-2-ol
CID 103524091
N-[2-(2,5-dimethoxyphenyl)ethyl]propan-1-amine
CID 39245762
1-(3-bromo-2,4-dimethoxyphenyl)-2-(propylamino)ethanol
CID 103524083
2-[2-(4-methoxy-2,3-dimethylphenyl)ethylamino]ethanethiol
CID 115224240
N'-[(4-bromo-2-methoxyphenyl)methyl]-N-propylpropane-1,3-diamine
CID 113410224
N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine;dihydrochloride
CID 14346571
3-(3-bromo-2,4-dimethoxyphenyl)-1-cyclopropyl-N-methylpropan-1-amine
CID 103523891
N-[(2,3-dimethoxyphenyl)methyl]propan-1-amine
CID 4717511
N-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]propan-1-amine
CID 70269096
(E)-N,N'-bis[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]hex-3-ene-1,6-diamine;dihydrochloride
CID 14346577

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-2,4-dimethoxyphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-bromo-2,4-dimethoxyphenyl)ethyl]propan-1-amine (CID 103523799) is N-[2-(3-bromo-2,4-dimethoxyphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-bromo-2,4-dimethoxyphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-bromo-2,4-dimethoxyphenyl)ethyl]propan-1-amine is CCCNCCc1ccc(OC)c(Br)c1OC.
What is the InChIKey of N-[2-(3-bromo-2,4-dimethoxyphenyl)ethyl]propan-1-amine?
The InChIKey is XYZXXCFLHDWZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-4-8-15-9-7-10-5-6-11(16-2)12(14)13(10)17-3/h5-6,15H,4,7-9H2,1-3H3.
What are the key properties of N-[2-(3-bromo-2,4-dimethoxyphenyl)ethyl]propan-1-amine?
N-[2-(3-bromo-2,4-dimethoxyphenyl)ethyl]propan-1-amine has a molecular weight of 302.21 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-2,4-dimethoxyphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 103523799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).