4-(2-bromo-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine

C15H24BrNO2 — CID 2296576

IUPAC4-(2-bromo-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine
SMILESCOCCCNCCCCOc1ccc(C)cc1Br
InChIInChI=1S/C15H24BrNO2/c1-13-6-7-15(14(16)12-13)19-11-4-3-8-17-9-5-10-18-2/h6-7,12,17H,3-5,8-11H2,1-2H3
InChIKeyOWSPWCIGDGALTD-UHFFFAOYSA-N
MW330.27 g/mol
LogP3.54
Rot. Bonds10

About 4-(2-bromo-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine

4-(2-bromo-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine (PubChem CID 2296576) has the molecular formula C15H24BrNO2 and a molecular weight of 330.27 g/mol. Its IUPAC name is 4-(2-bromo-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine.

Molecular Properties

Compound Name4-(2-bromo-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine
PubChem CID2296576
Molecular FormulaC15H24BrNO2
Molecular Weight330.27 g/mol
Exact Mass329.10
IUPAC Name4-(2-bromo-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine
SMILESCOCCCNCCCCOc1ccc(C)cc1Br
InChIInChI=1S/C15H24BrNO2/c1-13-6-7-15(14(16)12-13)19-11-4-3-8-17-9-5-10-18-2/h6-7,12,17H,3-5,8-11H2,1-2H3
InChIKeyOWSPWCIGDGALTD-UHFFFAOYSA-N
XLogP3.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(3-methoxypropoxy)-4-methylbenzene
CID 60778653
N-[2-(2-bromo-4-methylphenoxy)ethyl]propan-1-amine
CID 29015180
N'-[4-(2-bromo-4-methylphenoxy)butyl]ethane-1,2-diamine;oxalic acid
CID 2923994
4-(2-bromo-4-methylphenoxy)-N-butylbutan-1-amine;oxalic acid
CID 2923122
N-(3-methoxypropyl)-4-(4-methyl-2-prop-2-enylphenoxy)butan-1-amine
CID 2581626
2-(2-bromo-4-methylphenoxy)-N-ethylethanamine
CID 27186818
3-(2-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 62671685
4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine
CID 2299297
2-bromo-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene
CID 103409894
3-(2-bromo-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 2581979
N-[3-(2-bromo-4-methylphenoxy)propyl]aniline
CID 63516517
6-(2-bromo-4-methylphenoxy)hexan-1-ol
CID 103801841

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine?
The IUPAC name of 4-(2-bromo-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine (CID 2296576) is 4-(2-bromo-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine.
What is the SMILES notation for 4-(2-bromo-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine?
The canonical SMILES for 4-(2-bromo-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine is COCCCNCCCCOc1ccc(C)cc1Br.
What is the InChIKey of 4-(2-bromo-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine?
The InChIKey is OWSPWCIGDGALTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO2/c1-13-6-7-15(14(16)12-13)19-11-4-3-8-17-9-5-10-18-2/h6-7,12,17H,3-5,8-11H2,1-2H3.
What are the key properties of 4-(2-bromo-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine?
4-(2-bromo-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine has a molecular weight of 330.27 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine is sourced from PubChem (CID 2296576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).