3-(5-bromo-2-methoxyphenyl)-N-propylprop-2-en-1-amine

C13H18BrNO — CID 79347023

IUPAC3-(5-bromo-2-methoxyphenyl)-N-propylprop-2-en-1-amine
SMILESCCCNCC=Cc1cc(Br)ccc1OC
InChIInChI=1S/C13H18BrNO/c1-3-8-15-9-4-5-11-10-12(14)6-7-13(11)16-2/h4-7,10,15H,3,8-9H2,1-2H3
InChIKeyLBDWRLFBFQXXCO-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.47
Rot. Bonds6

About 3-(5-bromo-2-methoxyphenyl)-N-propylprop-2-en-1-amine

3-(5-bromo-2-methoxyphenyl)-N-propylprop-2-en-1-amine (PubChem CID 79347023) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-N-propylprop-2-en-1-amine.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-N-propylprop-2-en-1-amine
PubChem CID79347023
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name3-(5-bromo-2-methoxyphenyl)-N-propylprop-2-en-1-amine
SMILESCCCNCC=Cc1cc(Br)ccc1OC
InChIInChI=1S/C13H18BrNO/c1-3-8-15-9-4-5-11-10-12(14)6-7-13(11)16-2/h4-7,10,15H,3,8-9H2,1-2H3
InChIKeyLBDWRLFBFQXXCO-UHFFFAOYSA-N
XLogP3.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[5-bromo-2-(difluoromethoxy)phenyl]-N-propylprop-2-en-1-amine
CID 79348135
(E)-4-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 63969477
3-(5-bromo-2-propoxyphenyl)prop-2-en-1-ol
CID 79334203
N-(2-methoxyethyl)-3-(2-methoxyphenyl)prop-2-en-1-amine
CID 78918220
(2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 8733792
N-ethyl-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-amine
CID 79347454
3-(5-bromo-2-propoxyphenyl)prop-2-enal
CID 79330486
[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 6211994
2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387360
3-(6-methoxynaphthalen-2-yl)-N-propylprop-2-en-1-amine
CID 79347921
(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 26555434
2-[(5-bromo-2-propoxyphenyl)methylidene]-3-methyl-N-propylbutan-1-amine
CID 79341999

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-N-propylprop-2-en-1-amine?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-N-propylprop-2-en-1-amine (CID 79347023) is 3-(5-bromo-2-methoxyphenyl)-N-propylprop-2-en-1-amine.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-N-propylprop-2-en-1-amine?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-N-propylprop-2-en-1-amine is CCCNCC=Cc1cc(Br)ccc1OC.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-N-propylprop-2-en-1-amine?
The InChIKey is LBDWRLFBFQXXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-3-8-15-9-4-5-11-10-12(14)6-7-13(11)16-2/h4-7,10,15H,3,8-9H2,1-2H3.
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-N-propylprop-2-en-1-amine?
3-(5-bromo-2-methoxyphenyl)-N-propylprop-2-en-1-amine has a molecular weight of 284.20 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-N-propylprop-2-en-1-amine is sourced from PubChem (CID 79347023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).