N-[1-(4-bromo-3-chlorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine

C16H23BrClNO — CID 115847097

IUPACN-[1-(4-bromo-3-chlorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine
SMILESCCCNC(CC1CCOCC1)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C16H23BrClNO/c1-2-7-19-16(10-12-5-8-20-9-6-12)13-3-4-14(17)15(18)11-13/h3-4,11-12,16,19H,2,5-10H2,1H3
InChIKeyCAEFDNUUTAISBD-UHFFFAOYSA-N
MW360.72 g/mol
LogP4.96
Rot. Bonds6

About N-[1-(4-bromo-3-chlorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine

N-[1-(4-bromo-3-chlorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine (PubChem CID 115847097) has the molecular formula C16H23BrClNO and a molecular weight of 360.72 g/mol. Its IUPAC name is N-[1-(4-bromo-3-chlorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromo-3-chlorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine
PubChem CID115847097
Molecular FormulaC16H23BrClNO
Molecular Weight360.72 g/mol
Exact Mass359.07
IUPAC NameN-[1-(4-bromo-3-chlorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine
SMILESCCCNC(CC1CCOCC1)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C16H23BrClNO/c1-2-7-19-16(10-12-5-8-20-9-6-12)13-3-4-14(17)15(18)11-13/h3-4,11-12,16,19H,2,5-10H2,1H3
InChIKeyCAEFDNUUTAISBD-UHFFFAOYSA-N
XLogP4.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.72
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[1-(4-bromo-3-chlorophenyl)-2-(oxan-4-yl)ethyl]propan-1-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

N-[1-(3,4-dimethylphenyl)-2-(oxan-4-yl)ethyl]propan-1-amine
CID 115846940
N-[1-(3-bromo-5-chlorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine
CID 107945548
1-(4-bromo-3-chlorophenyl)-3-cyclopropyl-N-propylpropan-1-amine
CID 104995282
N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3-chlorophenyl)ethyl]propan-1-amine
CID 105012937
1-(4-bromo-3-fluorophenyl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 115847063
N-[2-(oxolan-3-yl)-1-(4-propan-2-ylphenyl)ethyl]propan-1-amine
CID 103987493
N-[1-(3-bromo-4-methylphenyl)-2-cyclopentylethyl]propan-1-amine
CID 115847441
N-[(3-bromo-4-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 115567999
N-[1-(3-bromo-4-propoxyphenyl)-2-cyclopropylethyl]propan-1-amine
CID 104658095
N-[1-(4-chloro-3-fluorophenyl)-2-cyclobutylethyl]propan-1-amine
CID 107993397
N-[1-(2-bromo-6-fluorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine
CID 114887332
N-[2-(oxolan-3-yl)-1-(3-propylphenyl)ethyl]propan-1-amine
CID 116545062

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-3-chlorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(4-bromo-3-chlorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine (CID 115847097) is N-[1-(4-bromo-3-chlorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-bromo-3-chlorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-bromo-3-chlorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine is CCCNC(CC1CCOCC1)c1ccc(Br)c(Cl)c1.
What is the InChIKey of N-[1-(4-bromo-3-chlorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine?
The InChIKey is CAEFDNUUTAISBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrClNO/c1-2-7-19-16(10-12-5-8-20-9-6-12)13-3-4-14(17)15(18)11-13/h3-4,11-12,16,19H,2,5-10H2,1H3.
What are the key properties of N-[1-(4-bromo-3-chlorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine?
N-[1-(4-bromo-3-chlorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine has a molecular weight of 360.72 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-3-chlorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine is sourced from PubChem (CID 115847097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).