2-(4-bromophenyl)-2-heptoxyethanamine

C15H24BrNO — CID 63459731

IUPAC2-(4-bromophenyl)-2-heptoxyethanamine
SMILESCCCCCCCOC(CN)c1ccc(Br)cc1
InChIInChI=1S/C15H24BrNO/c1-2-3-4-5-6-11-18-15(12-17)13-7-9-14(16)10-8-13/h7-10,15H,2-6,11-12,17H2,1H3
InChIKeyNRTIJXYGHGRMHD-UHFFFAOYSA-N
MW314.27 g/mol
LogP4.44
Rot. Bonds9

About 2-(4-bromophenyl)-2-heptoxyethanamine

2-(4-bromophenyl)-2-heptoxyethanamine (PubChem CID 63459731) has the molecular formula C15H24BrNO and a molecular weight of 314.27 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-heptoxyethanamine.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-heptoxyethanamine
PubChem CID63459731
Molecular FormulaC15H24BrNO
Molecular Weight314.27 g/mol
Exact Mass313.10
IUPAC Name2-(4-bromophenyl)-2-heptoxyethanamine
SMILESCCCCCCCOC(CN)c1ccc(Br)cc1
InChIInChI=1S/C15H24BrNO/c1-2-3-4-5-6-11-18-15(12-17)13-7-9-14(16)10-8-13/h7-10,15H,2-6,11-12,17H2,1H3
InChIKeyNRTIJXYGHGRMHD-UHFFFAOYSA-N
XLogP4.44
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 ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-bromophenyl)-2-heptoxyethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromophenyl)-N-methyl-2-octoxyethanamine
CID 63476270
1-(4-bromophenyl)-1-heptoxypropan-2-amine
CID 63460089
2-(2-bromophenyl)-2-heptoxyethanamine
CID 63459548
2-(4-bromophenyl)-2-octan-2-yloxyethanamine
CID 55193958
N-[2-(4-bromophenyl)-2-pentoxyethyl]-2-methylpropan-2-amine
CID 63475206
2-hexoxy-2-(3-methylphenyl)ethanamine
CID 55020472
1-(2-bromo-1-octoxyethyl)-4-chlorobenzene
CID 63474414
2-(4-bromophenyl)-2-(2-cyclobutylethoxy)ethanamine
CID 106200075
2-(2-chlorophenyl)-2-hexoxyethanamine
CID 55022815
1-(2-bromo-1-heptoxyethyl)-4-methoxybenzene
CID 63475121
1-bromo-3-(2-bromo-1-heptoxyethyl)benzene
CID 63474762
octadecyl 4-bromobenzoate
CID 543643

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-heptoxyethanamine?
The IUPAC name of 2-(4-bromophenyl)-2-heptoxyethanamine (CID 63459731) is 2-(4-bromophenyl)-2-heptoxyethanamine.
What is the SMILES notation for 2-(4-bromophenyl)-2-heptoxyethanamine?
The canonical SMILES for 2-(4-bromophenyl)-2-heptoxyethanamine is CCCCCCCOC(CN)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-2-heptoxyethanamine?
The InChIKey is NRTIJXYGHGRMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO/c1-2-3-4-5-6-11-18-15(12-17)13-7-9-14(16)10-8-13/h7-10,15H,2-6,11-12,17H2,1H3.
What are the key properties of 2-(4-bromophenyl)-2-heptoxyethanamine?
2-(4-bromophenyl)-2-heptoxyethanamine has a molecular weight of 314.27 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-heptoxyethanamine is sourced from PubChem (CID 63459731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).