4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine

C14H20BrNO — CID 2298377

IUPAC4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine
SMILESC=CCNCCCCOc1ccc(Br)cc1C
InChIInChI=1S/C14H20BrNO/c1-3-8-16-9-4-5-10-17-14-7-6-13(15)11-12(14)2/h3,6-7,11,16H,1,4-5,8-10H2,2H3
InChIKeySZDOLPMWCLBLPB-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.69
Rot. Bonds8

About 4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine

4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine (PubChem CID 2298377) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine.

Molecular Properties

Compound Name4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine
PubChem CID2298377
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine
SMILESC=CCNCCCCOc1ccc(Br)cc1C
InChIInChI=1S/C14H20BrNO/c1-3-8-16-9-4-5-10-17-14-7-6-13(15)11-12(14)2/h3,6-7,11,16H,1,4-5,8-10H2,2H3
InChIKeySZDOLPMWCLBLPB-UHFFFAOYSA-N
XLogP3.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromo-2-methylphenoxy)-N-ethylpentan-1-amine
CID 55161142
2-[4-(4-bromo-2-methylphenoxy)butylamino]ethanol;oxalic acid
CID 2923218
4-bromo-1-(6-chlorohexoxy)-2-methylbenzene
CID 63498941
N-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpentan-1-amine
CID 63517402
2-(4-bromo-2-methylphenoxy)ethyl-prop-2-enylazanium
CID 2300028
3-(4-bromo-2-methylphenoxy)-N-propan-2-ylpropan-1-amine
CID 63217089
4-bromo-1-(2-bromoethoxy)-2-methylbenzene
CID 63216698
N'-[2-[2-(4-bromo-2-methylphenoxy)ethoxy]ethyl]ethane-1,2-diamine
CID 2297466
2-(4-bromo-2-methylphenoxy)-N,N-dimethylethanamine
CID 20679125
N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2923532
N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylbutan-1-amine
CID 63517078
4-bromo-2-methyl-1-(4-methylpentoxy)benzene
CID 83156668

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine?
The IUPAC name of 4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine (CID 2298377) is 4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine.
What is the SMILES notation for 4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine?
The canonical SMILES for 4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine is C=CCNCCCCOc1ccc(Br)cc1C.
What is the InChIKey of 4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine?
The InChIKey is SZDOLPMWCLBLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-3-8-16-9-4-5-10-17-14-7-6-13(15)11-12(14)2/h3,6-7,11,16H,1,4-5,8-10H2,2H3.
What are the key properties of 4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine?
4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine has a molecular weight of 298.22 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methylphenoxy)-N-prop-2-enylbutan-1-amine is sourced from PubChem (CID 2298377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).