1-(3-bromophenyl)-1-octan-2-yloxypropan-2-amine

C17H28BrNO — CID 63459544

IUPAC1-(3-bromophenyl)-1-octan-2-yloxypropan-2-amine
SMILESCCCCCCC(C)OC(c1cccc(Br)c1)C(C)N
InChIInChI=1S/C17H28BrNO/c1-4-5-6-7-9-13(2)20-17(14(3)19)15-10-8-11-16(18)12-15/h8,10-14,17H,4-7,9,19H2,1-3H3
InChIKeyCUEWTNSFMINUQX-UHFFFAOYSA-N
MW342.32 g/mol
LogP5.21
Rot. Bonds9

About 1-(3-bromophenyl)-1-octan-2-yloxypropan-2-amine

1-(3-bromophenyl)-1-octan-2-yloxypropan-2-amine (PubChem CID 63459544) has the molecular formula C17H28BrNO and a molecular weight of 342.32 g/mol. Its IUPAC name is 1-(3-bromophenyl)-1-octan-2-yloxypropan-2-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)-1-octan-2-yloxypropan-2-amine
PubChem CID63459544
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC Name1-(3-bromophenyl)-1-octan-2-yloxypropan-2-amine
SMILESCCCCCCC(C)OC(c1cccc(Br)c1)C(C)N
InChIInChI=1S/C17H28BrNO/c1-4-5-6-7-9-13(2)20-17(14(3)19)15-10-8-11-16(18)12-15/h8,10-14,17H,4-7,9,19H2,1-3H3
InChIKeyCUEWTNSFMINUQX-UHFFFAOYSA-N
XLogP5.21
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.32
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-bromophenyl)-1-octan-2-yloxypropan-2-amine 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

1-(3-bromophenyl)-1-octan-2-yloxybutan-2-amine
CID 63460821
1-(3-bromophenyl)heptan-1-amine
CID 62602381
1-(3-bromophenyl)tridecan-1-amine
CID 63412351
1-(3-bromophenyl)hexan-1-amine
CID 62602572
1-(3-bromophenyl)-1-butan-2-yloxybutan-2-amine
CID 55017913
1-(3-bromophenyl)-1-octoxybutan-2-amine
CID 63459741
1-octan-2-yloxy-1-thiophen-2-ylpropan-2-amine
CID 55020955
N-[1-(3-bromophenyl)ethyl]octan-2-amine
CID 43673255
1-(3-bromophenyl)-1-(2-propan-2-yloxyethoxy)propan-2-amine
CID 55018053
1-bromo-3-(1-bromoheptan-2-yl)benzene
CID 79433772
2-(4-bromophenyl)-2-octan-2-yloxyethanamine
CID 55193958
1-decan-2-yloxyethylbenzene
CID 102455455

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-1-octan-2-yloxypropan-2-amine?
The IUPAC name of 1-(3-bromophenyl)-1-octan-2-yloxypropan-2-amine (CID 63459544) is 1-(3-bromophenyl)-1-octan-2-yloxypropan-2-amine.
What is the SMILES notation for 1-(3-bromophenyl)-1-octan-2-yloxypropan-2-amine?
The canonical SMILES for 1-(3-bromophenyl)-1-octan-2-yloxypropan-2-amine is CCCCCCC(C)OC(c1cccc(Br)c1)C(C)N.
What is the InChIKey of 1-(3-bromophenyl)-1-octan-2-yloxypropan-2-amine?
The InChIKey is CUEWTNSFMINUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO/c1-4-5-6-7-9-13(2)20-17(14(3)19)15-10-8-11-16(18)12-15/h8,10-14,17H,4-7,9,19H2,1-3H3.
What are the key properties of 1-(3-bromophenyl)-1-octan-2-yloxypropan-2-amine?
1-(3-bromophenyl)-1-octan-2-yloxypropan-2-amine has a molecular weight of 342.32 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-1-octan-2-yloxypropan-2-amine is sourced from PubChem (CID 63459544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).