2-(5-bromo-2-heptoxyphenyl)ethanamine

C15H24BrNO — CID 55199979

IUPAC2-(5-bromo-2-heptoxyphenyl)ethanamine
SMILESCCCCCCCOc1ccc(Br)cc1CCN
InChIInChI=1S/C15H24BrNO/c1-2-3-4-5-6-11-18-15-8-7-14(16)12-13(15)9-10-17/h7-8,12H,2-6,9-11,17H2,1H3
InChIKeyLVGVIVKGBDBSOV-UHFFFAOYSA-N
MW314.27 g/mol
LogP4.30
Rot. Bonds9

About 2-(5-bromo-2-heptoxyphenyl)ethanamine

2-(5-bromo-2-heptoxyphenyl)ethanamine (PubChem CID 55199979) has the molecular formula C15H24BrNO and a molecular weight of 314.27 g/mol. Its IUPAC name is 2-(5-bromo-2-heptoxyphenyl)ethanamine.

Molecular Properties

Compound Name2-(5-bromo-2-heptoxyphenyl)ethanamine
PubChem CID55199979
Molecular FormulaC15H24BrNO
Molecular Weight314.27 g/mol
Exact Mass313.10
IUPAC Name2-(5-bromo-2-heptoxyphenyl)ethanamine
SMILESCCCCCCCOc1ccc(Br)cc1CCN
InChIInChI=1S/C15H24BrNO/c1-2-3-4-5-6-11-18-15-8-7-14(16)12-13(15)9-10-17/h7-8,12H,2-6,9-11,17H2,1H3
InChIKeyLVGVIVKGBDBSOV-UHFFFAOYSA-N
XLogP4.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 54.30
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

(5-bromo-2-decoxyphenyl)methanamine
CID 63499328
(5-bromo-2-octoxyphenyl)methanol
CID 3459846
1-(5-bromo-2-octoxyphenyl)propan-2-amine
CID 63421163
2-[5-bromo-2-(3-methylbutoxy)phenyl]ethanamine
CID 60905415
1-(5-bromo-2-hexoxyphenyl)butan-2-amine
CID 63421563
5-bromo-2-hexoxyaniline
CID 28994958
2,4-dibromo-1-heptoxybenzene
CID 101293515
2,4-dibromo-1-octoxybenzene
CID 101293529
6-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylhexanenitrile
CID 106713599
N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine
CID 43277545
1-(5-bromo-2-pentoxyphenyl)butan-2-amine
CID 55197493
2-[5-bromo-2-(2-methylpentoxy)phenyl]ethanamine
CID 62264353

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-heptoxyphenyl)ethanamine?
The IUPAC name of 2-(5-bromo-2-heptoxyphenyl)ethanamine (CID 55199979) is 2-(5-bromo-2-heptoxyphenyl)ethanamine.
What is the SMILES notation for 2-(5-bromo-2-heptoxyphenyl)ethanamine?
The canonical SMILES for 2-(5-bromo-2-heptoxyphenyl)ethanamine is CCCCCCCOc1ccc(Br)cc1CCN.
What is the InChIKey of 2-(5-bromo-2-heptoxyphenyl)ethanamine?
The InChIKey is LVGVIVKGBDBSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO/c1-2-3-4-5-6-11-18-15-8-7-14(16)12-13(15)9-10-17/h7-8,12H,2-6,9-11,17H2,1H3.
What are the key properties of 2-(5-bromo-2-heptoxyphenyl)ethanamine?
2-(5-bromo-2-heptoxyphenyl)ethanamine has a molecular weight of 314.27 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-heptoxyphenyl)ethanamine is sourced from PubChem (CID 55199979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).