N-[[4-chloro-2-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine

C17H19Cl2NO — CID 114857168

IUPACN-[[4-chloro-2-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Cl)cc1Oc1ccc(C)cc1Cl
InChIInChI=1S/C17H19Cl2NO/c1-3-8-20-11-13-5-6-14(18)10-17(13)21-16-7-4-12(2)9-15(16)19/h4-7,9-10,20H,3,8,11H2,1-2H3
InChIKeyIFNHMBCYWITNPH-UHFFFAOYSA-N
MW324.25 g/mol
LogP5.59
Rot. Bonds6

About N-[[4-chloro-2-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine

N-[[4-chloro-2-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine (PubChem CID 114857168) has the molecular formula C17H19Cl2NO and a molecular weight of 324.25 g/mol. Its IUPAC name is N-[[4-chloro-2-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-chloro-2-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
PubChem CID114857168
Molecular FormulaC17H19Cl2NO
Molecular Weight324.25 g/mol
Exact Mass323.08
IUPAC NameN-[[4-chloro-2-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Cl)cc1Oc1ccc(C)cc1Cl
InChIInChI=1S/C17H19Cl2NO/c1-3-8-20-11-13-5-6-14(18)10-17(13)21-16-7-4-12(2)9-15(16)19/h4-7,9-10,20H,3,8,11H2,1-2H3
InChIKeyIFNHMBCYWITNPH-UHFFFAOYSA-N
XLogP5.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.25
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[4-chloro-2-(2-chloro-4-methylphenoxy)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

N-[[2-(2,4-dichlorophenoxy)phenyl]methyl]propan-1-amine
CID 43283282
N-[[4-(2-chloro-4-methylphenoxy)-6-methyl-3-pyridinyl]methyl]propan-1-amine
CID 81253896
N-[[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 81151267
N-[[4-chloro-2-(2-chloro-4-methylphenoxy)phenyl]methyl]cyclopropanamine
CID 114857170
N-[[4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 63550749
N-[[2-(2,5-dichlorophenoxy)phenyl]methyl]propan-1-amine
CID 43282683
N-[[2-(4-chloro-2-methylphenoxy)phenyl]methyl]propan-1-amine
CID 43283414
N-[[2-(2-chloro-5-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 43314367
N-[[5-chloro-2-(3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine
CID 114855609
N-[[5-chloro-2-(2-chloro-5-methylphenoxy)phenyl]methyl]ethanamine
CID 114856304
N-[[2-[(5-bromo-3-pyridinyl)oxy]-4-chlorophenyl]methyl]propan-1-amine
CID 114857412
1-[4-chloro-2-(2,4-dimethylphenoxy)phenyl]-N-methylmethanamine;hydrochloride
CID 126796314

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-chloro-2-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine (CID 114857168) is N-[[4-chloro-2-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-chloro-2-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-chloro-2-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine is CCCNCc1ccc(Cl)cc1Oc1ccc(C)cc1Cl.
What is the InChIKey of N-[[4-chloro-2-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine?
The InChIKey is IFNHMBCYWITNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NO/c1-3-8-20-11-13-5-6-14(18)10-17(13)21-16-7-4-12(2)9-15(16)19/h4-7,9-10,20H,3,8,11H2,1-2H3.
What are the key properties of N-[[4-chloro-2-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine?
N-[[4-chloro-2-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine has a molecular weight of 324.25 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 114857168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).