N-[[4-(2,4-dichlorophenoxy)phenyl]methyl]propan-1-amine

C16H17Cl2NO — CID 43283286

IUPACN-[[4-(2,4-dichlorophenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H17Cl2NO/c1-2-9-19-11-12-3-6-14(7-4-12)20-16-8-5-13(17)10-15(16)18/h3-8,10,19H,2,9,11H2,1H3
InChIKeySXCCVLZGJZQAQC-UHFFFAOYSA-N
MW310.22 g/mol
LogP5.29
Rot. Bonds6

About N-[[4-(2,4-dichlorophenoxy)phenyl]methyl]propan-1-amine

N-[[4-(2,4-dichlorophenoxy)phenyl]methyl]propan-1-amine (PubChem CID 43283286) has the molecular formula C16H17Cl2NO and a molecular weight of 310.22 g/mol. Its IUPAC name is N-[[4-(2,4-dichlorophenoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(2,4-dichlorophenoxy)phenyl]methyl]propan-1-amine
PubChem CID43283286
Molecular FormulaC16H17Cl2NO
Molecular Weight310.22 g/mol
Exact Mass309.07
IUPAC NameN-[[4-(2,4-dichlorophenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H17Cl2NO/c1-2-9-19-11-12-3-6-14(7-4-12)20-16-8-5-13(17)10-15(16)18/h3-8,10,19H,2,9,11H2,1H3
InChIKeySXCCVLZGJZQAQC-UHFFFAOYSA-N
XLogP5.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.22
LogP ≤ 55.29
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-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 63550749
N-[[4-(2-chloro-4-fluorophenoxy)phenyl]methyl]propan-1-amine
CID 63551840
N-[[4-(2-chlorophenoxy)phenyl]methyl]propan-1-amine
CID 43282969
N-[[4-(4-chlorophenoxy)-3-fluorophenyl]methyl]propan-1-amine
CID 43282990
N-[[4-(3-chloro-4-fluorophenoxy)-3-methylphenyl]methyl]propan-1-amine
CID 63877804
N-[[2-(2,4-dichlorophenoxy)phenyl]methyl]propan-1-amine
CID 43283282
N-[[3-chloro-4-(4-propylphenoxy)phenyl]methyl]ethanamine
CID 81151266
N-[[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 81151267
N-[[4-(2-bromo-4-chlorophenoxy)phenyl]methyl]ethanamine
CID 43283476
N-[[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine
CID 116802102
N-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 114847795
N-[[4-chloro-2-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 114857168

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,4-dichlorophenoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(2,4-dichlorophenoxy)phenyl]methyl]propan-1-amine (CID 43283286) is N-[[4-(2,4-dichlorophenoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(2,4-dichlorophenoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(2,4-dichlorophenoxy)phenyl]methyl]propan-1-amine is CCCNCc1ccc(Oc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[[4-(2,4-dichlorophenoxy)phenyl]methyl]propan-1-amine?
The InChIKey is SXCCVLZGJZQAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO/c1-2-9-19-11-12-3-6-14(7-4-12)20-16-8-5-13(17)10-15(16)18/h3-8,10,19H,2,9,11H2,1H3.
What are the key properties of N-[[4-(2,4-dichlorophenoxy)phenyl]methyl]propan-1-amine?
N-[[4-(2,4-dichlorophenoxy)phenyl]methyl]propan-1-amine has a molecular weight of 310.22 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,4-dichlorophenoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 43283286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).