1-(5-bromo-2-octoxyphenyl)propan-2-amine

C17H28BrNO — CID 63421163

IUPAC1-(5-bromo-2-octoxyphenyl)propan-2-amine
SMILESCCCCCCCCOc1ccc(Br)cc1CC(C)N
InChIInChI=1S/C17H28BrNO/c1-3-4-5-6-7-8-11-20-17-10-9-16(18)13-15(17)12-14(2)19/h9-10,13-14H,3-8,11-12,19H2,1-2H3
InChIKeyYLPGQOYJOHADKS-UHFFFAOYSA-N
MW342.32 g/mol
LogP5.08
Rot. Bonds10

About 1-(5-bromo-2-octoxyphenyl)propan-2-amine

1-(5-bromo-2-octoxyphenyl)propan-2-amine (PubChem CID 63421163) has the molecular formula C17H28BrNO and a molecular weight of 342.32 g/mol. Its IUPAC name is 1-(5-bromo-2-octoxyphenyl)propan-2-amine.

Molecular Properties

Compound Name1-(5-bromo-2-octoxyphenyl)propan-2-amine
PubChem CID63421163
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC Name1-(5-bromo-2-octoxyphenyl)propan-2-amine
SMILESCCCCCCCCOc1ccc(Br)cc1CC(C)N
InChIInChI=1S/C17H28BrNO/c1-3-4-5-6-7-8-11-20-17-10-9-16(18)13-15(17)12-14(2)19/h9-10,13-14H,3-8,11-12,19H2,1-2H3
InChIKeyYLPGQOYJOHADKS-UHFFFAOYSA-N
XLogP5.08
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.32
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-2-hexoxyphenyl)butan-2-amine
CID 63421563
1-(5-bromo-2-pentoxyphenyl)butan-2-amine
CID 55197493
(5-bromo-2-decoxyphenyl)methanamine
CID 63499328
2-(5-bromo-2-heptoxyphenyl)ethanamine
CID 55199979
(1S)-1-(5-bromo-2-hexoxyphenyl)ethanamine
CID 78937285
(1R)-1-(5-bromo-2-hexoxyphenyl)ethanamine
CID 55220592
(5-bromo-2-octoxyphenyl)methanol
CID 3459846
1-[5-bromo-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine
CID 106728351
1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]propan-2-amine
CID 64566147
1-(5-bromo-2-methoxyphenyl)propan-2-amine
CID 43141128
(1R)-1-(4-bromo-2-heptoxyphenyl)ethanamine
CID 102946514
1-[5-bromo-2-(ethoxymethoxy)phenyl]propan-2-amine
CID 65369215

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-octoxyphenyl)propan-2-amine?
The IUPAC name of 1-(5-bromo-2-octoxyphenyl)propan-2-amine (CID 63421163) is 1-(5-bromo-2-octoxyphenyl)propan-2-amine.
What is the SMILES notation for 1-(5-bromo-2-octoxyphenyl)propan-2-amine?
The canonical SMILES for 1-(5-bromo-2-octoxyphenyl)propan-2-amine is CCCCCCCCOc1ccc(Br)cc1CC(C)N.
What is the InChIKey of 1-(5-bromo-2-octoxyphenyl)propan-2-amine?
The InChIKey is YLPGQOYJOHADKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO/c1-3-4-5-6-7-8-11-20-17-10-9-16(18)13-15(17)12-14(2)19/h9-10,13-14H,3-8,11-12,19H2,1-2H3.
What are the key properties of 1-(5-bromo-2-octoxyphenyl)propan-2-amine?
1-(5-bromo-2-octoxyphenyl)propan-2-amine has a molecular weight of 342.32 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-octoxyphenyl)propan-2-amine is sourced from PubChem (CID 63421163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).