3-(3-bromo-4-methoxyphenyl)-2-methyl-N-propan-2-ylprop-2-en-1-amine

C14H20BrNO — CID 79340521

IUPAC3-(3-bromo-4-methoxyphenyl)-2-methyl-N-propan-2-ylprop-2-en-1-amine
SMILESCOc1ccc(C=C(C)CNC(C)C)cc1Br
InChIInChI=1S/C14H20BrNO/c1-10(2)16-9-11(3)7-12-5-6-14(17-4)13(15)8-12/h5-8,10,16H,9H2,1-4H3
InChIKeyWDSPRULQZFZACV-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.86
Rot. Bonds5

About 3-(3-bromo-4-methoxyphenyl)-2-methyl-N-propan-2-ylprop-2-en-1-amine

3-(3-bromo-4-methoxyphenyl)-2-methyl-N-propan-2-ylprop-2-en-1-amine (PubChem CID 79340521) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-2-methyl-N-propan-2-ylprop-2-en-1-amine.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-2-methyl-N-propan-2-ylprop-2-en-1-amine
PubChem CID79340521
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name3-(3-bromo-4-methoxyphenyl)-2-methyl-N-propan-2-ylprop-2-en-1-amine
SMILESCOc1ccc(C=C(C)CNC(C)C)cc1Br
InChIInChI=1S/C14H20BrNO/c1-10(2)16-9-11(3)7-12-5-6-14(17-4)13(15)8-12/h5-8,10,16H,9H2,1-4H3
InChIKeyWDSPRULQZFZACV-UHFFFAOYSA-N
XLogP3.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-methyl-N-propan-2-ylprop-2-en-1-amine
CID 79341026
3-(3,4-dimethoxyphenyl)-N,2-dimethylprop-2-en-1-amine
CID 79340572
3-(4-fluoro-3-methylphenyl)-2-methyl-N-propan-2-ylprop-2-en-1-amine
CID 79340617
2-[(3-chloro-4-methoxyphenyl)methylidene]-3-methyl-N-propan-2-ylbutan-1-amine
CID 79339633
2-bromo-1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
CID 115347703
2-[(3-bromo-4-methoxyphenyl)methylidene]-N-propylbutan-1-amine
CID 79328867
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 115158303
3-(3-methoxy-2-propan-2-yloxyphenyl)-2-methyl-N-propan-2-ylprop-2-en-1-amine
CID 79340211
2-bromo-1-methoxy-4-[(Z)-2-(4-methoxyphenyl)ethenyl]benzene
CID 92898574
3-(3-bromo-4-methoxyphenyl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 62530687
3-[4-[2-(dimethylamino)ethoxy]phenyl]-2-methyl-N-propan-2-ylprop-2-en-1-amine
CID 79340088
(Z)-N-tert-butyl-3-(3,4-dibromophenyl)-2-methylprop-2-en-1-amine
CID 114077605

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-2-methyl-N-propan-2-ylprop-2-en-1-amine?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-2-methyl-N-propan-2-ylprop-2-en-1-amine (CID 79340521) is 3-(3-bromo-4-methoxyphenyl)-2-methyl-N-propan-2-ylprop-2-en-1-amine.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-2-methyl-N-propan-2-ylprop-2-en-1-amine?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-2-methyl-N-propan-2-ylprop-2-en-1-amine is COc1ccc(C=C(C)CNC(C)C)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-2-methyl-N-propan-2-ylprop-2-en-1-amine?
The InChIKey is WDSPRULQZFZACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-10(2)16-9-11(3)7-12-5-6-14(17-4)13(15)8-12/h5-8,10,16H,9H2,1-4H3.
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-2-methyl-N-propan-2-ylprop-2-en-1-amine?
3-(3-bromo-4-methoxyphenyl)-2-methyl-N-propan-2-ylprop-2-en-1-amine has a molecular weight of 298.22 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-2-methyl-N-propan-2-ylprop-2-en-1-amine is sourced from PubChem (CID 79340521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).