N-[[5-chloro-2-(2-iodophenoxy)phenyl]methyl]propan-1-amine

C16H17ClINO — CID 114856352

IUPACN-[[5-chloro-2-(2-iodophenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1Oc1ccccc1I
InChIInChI=1S/C16H17ClINO/c1-2-9-19-11-12-10-13(17)7-8-15(12)20-16-6-4-3-5-14(16)18/h3-8,10,19H,2,9,11H2,1H3
InChIKeyOLTNILZDFKSIAJ-UHFFFAOYSA-N
MW401.68 g/mol
LogP5.24
Rot. Bonds6

About N-[[5-chloro-2-(2-iodophenoxy)phenyl]methyl]propan-1-amine

N-[[5-chloro-2-(2-iodophenoxy)phenyl]methyl]propan-1-amine (PubChem CID 114856352) has the molecular formula C16H17ClINO and a molecular weight of 401.68 g/mol. Its IUPAC name is N-[[5-chloro-2-(2-iodophenoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(2-iodophenoxy)phenyl]methyl]propan-1-amine
PubChem CID114856352
Molecular FormulaC16H17ClINO
Molecular Weight401.68 g/mol
Exact Mass401.00
IUPAC NameN-[[5-chloro-2-(2-iodophenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1Oc1ccccc1I
InChIInChI=1S/C16H17ClINO/c1-2-9-19-11-12-10-13(17)7-8-15(12)20-16-6-4-3-5-14(16)18/h3-8,10,19H,2,9,11H2,1H3
InChIKeyOLTNILZDFKSIAJ-UHFFFAOYSA-N
XLogP5.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.68
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(2,4-dichlorophenoxy)phenyl]methyl]propan-1-amine
CID 43283282
N-[[5-chloro-2-(2,3-dimethylphenoxy)phenyl]methyl]propan-1-amine
CID 114855397
N-[[2-(4-chloro-2-methylphenoxy)phenyl]methyl]propan-1-amine
CID 43283414
N-[[2-(2,5-dichlorophenoxy)phenyl]methyl]propan-1-amine
CID 43282683
N-[[5-chloro-2-(2-iodophenoxy)phenyl]methyl]cyclopropanamine
CID 114856357
N-[[5-chloro-2-(3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine
CID 114855609
N-[(5-chloro-2-propoxyphenyl)methyl]propan-1-amine
CID 29224432
N-[[4-(2-iodophenoxy)-2-methylphenyl]methyl]propan-1-amine
CID 63550729
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17290924
N-[[3,5-difluoro-4-(2-iodophenoxy)phenyl]methyl]propan-1-amine
CID 63550731
N-[[2-(2-ethylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 43314361
N-[[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 116689588

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(2-iodophenoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-chloro-2-(2-iodophenoxy)phenyl]methyl]propan-1-amine (CID 114856352) is N-[[5-chloro-2-(2-iodophenoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-chloro-2-(2-iodophenoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-chloro-2-(2-iodophenoxy)phenyl]methyl]propan-1-amine is CCCNCc1cc(Cl)ccc1Oc1ccccc1I.
What is the InChIKey of N-[[5-chloro-2-(2-iodophenoxy)phenyl]methyl]propan-1-amine?
The InChIKey is OLTNILZDFKSIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClINO/c1-2-9-19-11-12-10-13(17)7-8-15(12)20-16-6-4-3-5-14(16)18/h3-8,10,19H,2,9,11H2,1H3.
What are the key properties of N-[[5-chloro-2-(2-iodophenoxy)phenyl]methyl]propan-1-amine?
N-[[5-chloro-2-(2-iodophenoxy)phenyl]methyl]propan-1-amine has a molecular weight of 401.68 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(2-iodophenoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 114856352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).