3-(4-bromo-3-methylphenyl)-2-methyl-N-propylprop-2-en-1-amine

C14H20BrN — CID 79341442

IUPAC3-(4-bromo-3-methylphenyl)-2-methyl-N-propylprop-2-en-1-amine
SMILESCCCNCC(C)=Cc1ccc(Br)c(C)c1
InChIInChI=1S/C14H20BrN/c1-4-7-16-10-11(2)8-13-5-6-14(15)12(3)9-13/h5-6,8-9,16H,4,7,10H2,1-3H3
InChIKeyCEPVHWWHRCQUJQ-UHFFFAOYSA-N
MW282.23 g/mol
LogP4.16
Rot. Bonds5

About 3-(4-bromo-3-methylphenyl)-2-methyl-N-propylprop-2-en-1-amine

3-(4-bromo-3-methylphenyl)-2-methyl-N-propylprop-2-en-1-amine (PubChem CID 79341442) has the molecular formula C14H20BrN and a molecular weight of 282.23 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-2-methyl-N-propylprop-2-en-1-amine.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)-2-methyl-N-propylprop-2-en-1-amine
PubChem CID79341442
Molecular FormulaC14H20BrN
Molecular Weight282.23 g/mol
Exact Mass281.08
IUPAC Name3-(4-bromo-3-methylphenyl)-2-methyl-N-propylprop-2-en-1-amine
SMILESCCCNCC(C)=Cc1ccc(Br)c(C)c1
InChIInChI=1S/C14H20BrN/c1-4-7-16-10-11(2)8-13-5-6-14(15)12(3)9-13/h5-6,8-9,16H,4,7,10H2,1-3H3
InChIKeyCEPVHWWHRCQUJQ-UHFFFAOYSA-N
XLogP4.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.23
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromo-3-methylphenyl)methylidene]-N-propylbutan-1-amine
CID 79329444
(E)-3-(3-bromo-4-methylphenyl)-N-ethyl-2-methylprop-2-en-1-amine
CID 105411808
3-(4-bromo-3-methylphenyl)-2-methyl-N-propan-2-ylprop-2-en-1-amine
CID 79340621
2-methyl-3-(4-propan-2-yloxyphenyl)-N-propylprop-2-en-1-amine
CID 79340910
2-[(4-bromo-3-methylphenyl)methylidene]-N-methylbutan-1-amine
CID 79329977
3-(3-ethoxy-4-methoxyphenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79341431
(E)-3-(3-bromothiophen-2-yl)-2-methyl-N-propylprop-2-en-1-amine
CID 115381593
3-(3-ethoxyphenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79340193
3-(3,5-dimethoxyphenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79340398
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-N-propylprop-2-en-1-amine
CID 79341127
3-(4-chloro-3-nitrophenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79340914
2-methyl-3-(3-methylthiophen-2-yl)-N-propylprop-2-en-1-amine
CID 79340295

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)-2-methyl-N-propylprop-2-en-1-amine?
The IUPAC name of 3-(4-bromo-3-methylphenyl)-2-methyl-N-propylprop-2-en-1-amine (CID 79341442) is 3-(4-bromo-3-methylphenyl)-2-methyl-N-propylprop-2-en-1-amine.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)-2-methyl-N-propylprop-2-en-1-amine?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)-2-methyl-N-propylprop-2-en-1-amine is CCCNCC(C)=Cc1ccc(Br)c(C)c1.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)-2-methyl-N-propylprop-2-en-1-amine?
The InChIKey is CEPVHWWHRCQUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN/c1-4-7-16-10-11(2)8-13-5-6-14(15)12(3)9-13/h5-6,8-9,16H,4,7,10H2,1-3H3.
What are the key properties of 3-(4-bromo-3-methylphenyl)-2-methyl-N-propylprop-2-en-1-amine?
3-(4-bromo-3-methylphenyl)-2-methyl-N-propylprop-2-en-1-amine has a molecular weight of 282.23 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenyl)-2-methyl-N-propylprop-2-en-1-amine is sourced from PubChem (CID 79341442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).