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

C17H20ClNO — CID 43283414

IUPACN-[[2-(4-chloro-2-methylphenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccccc1Oc1ccc(Cl)cc1C
InChIInChI=1S/C17H20ClNO/c1-3-10-19-12-14-6-4-5-7-17(14)20-16-9-8-15(18)11-13(16)2/h4-9,11,19H,3,10,12H2,1-2H3
InChIKeyOIXGYRRTEZYADT-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.94
Rot. Bonds6

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

N-[[2-(4-chloro-2-methylphenoxy)phenyl]methyl]propan-1-amine (PubChem CID 43283414) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is N-[[2-(4-chloro-2-methylphenoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(4-chloro-2-methylphenoxy)phenyl]methyl]propan-1-amine
PubChem CID43283414
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC NameN-[[2-(4-chloro-2-methylphenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccccc1Oc1ccc(Cl)cc1C
InChIInChI=1S/C17H20ClNO/c1-3-10-19-12-14-6-4-5-7-17(14)20-16-9-8-15(18)11-13(16)2/h4-9,11,19H,3,10,12H2,1-2H3
InChIKeyOIXGYRRTEZYADT-UHFFFAOYSA-N
XLogP4.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(2,4-dichlorophenoxy)phenyl]methyl]propan-1-amine
CID 43283282
N-[[2-(2,5-dichlorophenoxy)phenyl]methyl]propan-1-amine
CID 43282683
N-[[5-chloro-2-(2,3-dimethylphenoxy)phenyl]methyl]propan-1-amine
CID 114855397
N-[[5-chloro-2-(2-iodophenoxy)phenyl]methyl]propan-1-amine
CID 114856352
N-[[2-(4-chloro-2-methylphenoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63553311
N-[[2-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine
CID 43283843
N-[[5-chloro-2-(4-chloro-2-methylphenoxy)phenyl]methyl]ethanamine
CID 114855893
N-[[2-(5-bromo-2-methylphenoxy)phenyl]methyl]propan-1-amine
CID 107285188
N-[[2-(2,6-dimethylphenoxy)phenyl]methyl]propan-1-amine
CID 43282629
N-[[4-chloro-2-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 114857168
N-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]propan-1-amine
CID 43283630
N-[[2-(4-bromo-3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine
CID 107725294

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chloro-2-methylphenoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(4-chloro-2-methylphenoxy)phenyl]methyl]propan-1-amine (CID 43283414) is N-[[2-(4-chloro-2-methylphenoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(4-chloro-2-methylphenoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(4-chloro-2-methylphenoxy)phenyl]methyl]propan-1-amine is CCCNCc1ccccc1Oc1ccc(Cl)cc1C.
What is the InChIKey of N-[[2-(4-chloro-2-methylphenoxy)phenyl]methyl]propan-1-amine?
The InChIKey is OIXGYRRTEZYADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-3-10-19-12-14-6-4-5-7-17(14)20-16-9-8-15(18)11-13(16)2/h4-9,11,19H,3,10,12H2,1-2H3.
What are the key properties of N-[[2-(4-chloro-2-methylphenoxy)phenyl]methyl]propan-1-amine?
N-[[2-(4-chloro-2-methylphenoxy)phenyl]methyl]propan-1-amine has a molecular weight of 289.81 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-chloro-2-methylphenoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 43283414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).