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

C14H20BrNO — CID 105005152

IUPAC1-(3-bromo-4-methoxyphenyl)-2-methyl-N-propylprop-2-en-1-amine
SMILESC=C(C)C(NCCC)c1ccc(OC)c(Br)c1
InChIInChI=1S/C14H20BrNO/c1-5-8-16-14(10(2)3)11-6-7-13(17-4)12(15)9-11/h6-7,9,14,16H,2,5,8H2,1,3-4H3
InChIKeyJWFDPDDEHBOCML-UHFFFAOYSA-N
MW298.22 g/mol
LogP4.07
Rot. Bonds6

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

1-(3-bromo-4-methoxyphenyl)-2-methyl-N-propylprop-2-en-1-amine (PubChem CID 105005152) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-methyl-N-propylprop-2-en-1-amine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-methyl-N-propylprop-2-en-1-amine
PubChem CID105005152
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-methyl-N-propylprop-2-en-1-amine
SMILESC=C(C)C(NCCC)c1ccc(OC)c(Br)c1
InChIInChI=1S/C14H20BrNO/c1-5-8-16-14(10(2)3)11-6-7-13(17-4)12(15)9-11/h6-7,9,14,16H,2,5,8H2,1,3-4H3
InChIKeyJWFDPDDEHBOCML-UHFFFAOYSA-N
XLogP4.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-N-ethyl-2-methylprop-2-en-1-amine
CID 79190712
N-[(3-bromo-4-methoxyphenyl)-(4-bromophenyl)methyl]propan-1-amine
CID 43493875
1-(3-bromophenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79190724
1-(3-bromo-4-methoxyphenyl)-2-methylprop-2-en-1-ol
CID 79190451
1-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-N-propylbutan-1-amine
CID 63503843
N-[(3-bromo-4-methoxyphenyl)-(4-chlorophenyl)methyl]propan-1-amine
CID 43493876
2-methyl-N-propyl-1-(2,4,5-trimethoxyphenyl)prop-2-en-1-amine
CID 105005165
1-(3-bromo-4-methoxyphenyl)-N-propylheptan-1-amine
CID 114752425
N-[1-(3-bromo-4-methoxyphenyl)-2-propan-2-yloxyethyl]propan-1-amine
CID 105013061
N-[(3-bromo-4-methoxyphenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine
CID 66477448
N-[(3-bromo-4-methoxyphenyl)-(3-methylphenyl)methyl]propan-1-amine
CID 43493872
N-[(3-bromo-4-methoxyphenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 43493838

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-methyl-N-propylprop-2-en-1-amine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-methyl-N-propylprop-2-en-1-amine (CID 105005152) is 1-(3-bromo-4-methoxyphenyl)-2-methyl-N-propylprop-2-en-1-amine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-methyl-N-propylprop-2-en-1-amine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-methyl-N-propylprop-2-en-1-amine is C=C(C)C(NCCC)c1ccc(OC)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-methyl-N-propylprop-2-en-1-amine?
The InChIKey is JWFDPDDEHBOCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-5-8-16-14(10(2)3)11-6-7-13(17-4)12(15)9-11/h6-7,9,14,16H,2,5,8H2,1,3-4H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-methyl-N-propylprop-2-en-1-amine?
1-(3-bromo-4-methoxyphenyl)-2-methyl-N-propylprop-2-en-1-amine has a molecular weight of 298.22 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2-methyl-N-propylprop-2-en-1-amine is sourced from PubChem (CID 105005152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).