N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]propan-1-amine

C16H17BrClNO — CID 43283242

IUPACN-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1Oc1cccc(Cl)c1
InChIInChI=1S/C16H17BrClNO/c1-2-8-19-11-12-6-7-13(17)9-16(12)20-15-5-3-4-14(18)10-15/h3-7,9-10,19H,2,8,11H2,1H3
InChIKeyPGYNVRJOXLJBQS-UHFFFAOYSA-N
MW354.68 g/mol
LogP5.39
Rot. Bonds6

About N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]propan-1-amine

N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]propan-1-amine (PubChem CID 43283242) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]propan-1-amine
PubChem CID43283242
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC NameN-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1Oc1cccc(Cl)c1
InChIInChI=1S/C16H17BrClNO/c1-2-8-19-11-12-6-7-13(17)9-16(12)20-15-5-3-4-14(18)10-15/h3-7,9-10,19H,2,8,11H2,1H3
InChIKeyPGYNVRJOXLJBQS-UHFFFAOYSA-N
XLogP5.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.68
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]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

4-bromo-1-(chloromethyl)-2-(3-chlorophenoxy)benzene
CID 43365197
N-[[4-bromo-2-(4-fluorophenoxy)phenyl]methyl]propan-1-amine
CID 43283161
N-[[4-(3-chlorophenoxy)-3-pyridinyl]methyl]propan-1-amine
CID 81251291
N-[[2-[(5-bromo-3-pyridinyl)oxy]-4-chlorophenyl]methyl]propan-1-amine
CID 114857412
N-[[4-bromo-2-(4-chlorophenoxy)phenyl]methyl]-2-methoxyethanamine
CID 63552735
N-[[4-bromo-2-(1-methylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine
CID 116793140
1-[4-bromo-2-(3-ethoxyphenoxy)phenyl]-N-methylmethanamine
CID 62336542
N-[[4-bromo-2-(3-propan-2-ylphenoxy)phenyl]methyl]ethanamine
CID 43282741
N-[[2-(5-bromo-2-methylphenoxy)phenyl]methyl]propan-1-amine
CID 107285188
N'-[(4-bromo-2-methoxyphenyl)methyl]-N-propylpropane-1,3-diamine
CID 113410224
N-[[4-chloro-2-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 114857168
N-[[3-(3-bromophenoxy)phenyl]methyl]propan-1-amine
CID 63943681

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]propan-1-amine (CID 43283242) is N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]propan-1-amine is CCCNCc1ccc(Br)cc1Oc1cccc(Cl)c1.
What is the InChIKey of N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]propan-1-amine?
The InChIKey is PGYNVRJOXLJBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO/c1-2-8-19-11-12-6-7-13(17)9-16(12)20-15-5-3-4-14(18)10-15/h3-7,9-10,19H,2,8,11H2,1H3.
What are the key properties of N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]propan-1-amine?
N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]propan-1-amine has a molecular weight of 354.68 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 43283242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).