N-[[4-(4-chlorophenoxy)-2-methylphenyl]methyl]propan-1-amine

C17H20ClNO — CID 63552365

IUPACN-[[4-(4-chlorophenoxy)-2-methylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Oc2ccc(Cl)cc2)cc1C
InChIInChI=1S/C17H20ClNO/c1-3-10-19-12-14-4-7-17(11-13(14)2)20-16-8-5-15(18)6-9-16/h4-9,11,19H,3,10,12H2,1-2H3
InChIKeyXHVXIBSMBDUXDB-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.94
Rot. Bonds6

About N-[[4-(4-chlorophenoxy)-2-methylphenyl]methyl]propan-1-amine

N-[[4-(4-chlorophenoxy)-2-methylphenyl]methyl]propan-1-amine (PubChem CID 63552365) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is N-[[4-(4-chlorophenoxy)-2-methylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(4-chlorophenoxy)-2-methylphenyl]methyl]propan-1-amine
PubChem CID63552365
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC NameN-[[4-(4-chlorophenoxy)-2-methylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Oc2ccc(Cl)cc2)cc1C
InChIInChI=1S/C17H20ClNO/c1-3-10-19-12-14-4-7-17(11-13(14)2)20-16-8-5-15(18)6-9-16/h4-9,11,19H,3,10,12H2,1-2H3
InChIKeyXHVXIBSMBDUXDB-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-[[4-(4-chlorophenoxy)-2-methylphenyl]methyl]ethanamine
CID 55221727
N-[[4-(3-bromo-4-fluorophenoxy)-2-methylphenyl]methyl]propan-1-amine
CID 83232859
N-[[4-(3,5-dichlorophenoxy)-2-methylphenyl]methyl]ethanamine
CID 63551836
N-[[4-(2-iodophenoxy)-2-methylphenyl]methyl]propan-1-amine
CID 63550729
N-[[4-(4-bromophenoxy)-2-methylphenyl]methyl]ethanamine
CID 55221726
N-[[4-(4-fluorophenoxy)-2-methylphenyl]methyl]ethanamine
CID 62130842
1-[4-(3,5-dichlorophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 55222155
1-[4-(4-chlorophenoxy)-2-methylphenyl]butan-2-amine
CID 63802763
1-[4-(3-chloro-4-fluorophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 63879873
N-[[2-methyl-4-(3-methylphenoxy)phenyl]methyl]ethanamine
CID 55221832
N-[[4-(4-chloro-3-methylphenoxy)-2-pyridinyl]methyl]propan-1-amine
CID 62297574
N-[[2-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine
CID 43283843

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chlorophenoxy)-2-methylphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(4-chlorophenoxy)-2-methylphenyl]methyl]propan-1-amine (CID 63552365) is N-[[4-(4-chlorophenoxy)-2-methylphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(4-chlorophenoxy)-2-methylphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(4-chlorophenoxy)-2-methylphenyl]methyl]propan-1-amine is CCCNCc1ccc(Oc2ccc(Cl)cc2)cc1C.
What is the InChIKey of N-[[4-(4-chlorophenoxy)-2-methylphenyl]methyl]propan-1-amine?
The InChIKey is XHVXIBSMBDUXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-3-10-19-12-14-4-7-17(11-13(14)2)20-16-8-5-15(18)6-9-16/h4-9,11,19H,3,10,12H2,1-2H3.
What are the key properties of N-[[4-(4-chlorophenoxy)-2-methylphenyl]methyl]propan-1-amine?
N-[[4-(4-chlorophenoxy)-2-methylphenyl]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-[[4-(4-chlorophenoxy)-2-methylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 63552365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).