N-[[5-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]methyl]propan-1-amine

C16H18ClFN2O — CID 79782087

IUPACN-[[5-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCc2c(F)cccc2Cl)cn1
InChIInChI=1S/C16H18ClFN2O/c1-2-8-19-9-12-6-7-13(10-20-12)21-11-14-15(17)4-3-5-16(14)18/h3-7,10,19H,2,8-9,11H2,1H3
InChIKeyDVJFEQDJYSBCDQ-UHFFFAOYSA-N
MW308.78 g/mol
LogP3.95
Rot. Bonds7

About N-[[5-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]methyl]propan-1-amine

N-[[5-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]methyl]propan-1-amine (PubChem CID 79782087) has the molecular formula C16H18ClFN2O and a molecular weight of 308.78 g/mol. Its IUPAC name is N-[[5-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]methyl]propan-1-amine
PubChem CID79782087
Molecular FormulaC16H18ClFN2O
Molecular Weight308.78 g/mol
Exact Mass308.11
IUPAC NameN-[[5-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCc2c(F)cccc2Cl)cn1
InChIInChI=1S/C16H18ClFN2O/c1-2-8-19-9-12-6-7-13(10-20-12)21-11-14-15(17)4-3-5-16(14)18/h3-7,10,19H,2,8-9,11H2,1H3
InChIKeyDVJFEQDJYSBCDQ-UHFFFAOYSA-N
XLogP3.95
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.78
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]methyl]propan-1-amine (CID 79782087) is N-[[5-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]methyl]propan-1-amine is CCCNCc1ccc(OCc2c(F)cccc2Cl)cn1.
What is the InChIKey of N-[[5-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]methyl]propan-1-amine?
The InChIKey is DVJFEQDJYSBCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O/c1-2-8-19-9-12-6-7-13(10-20-12)21-11-14-15(17)4-3-5-16(14)18/h3-7,10,19H,2,8-9,11H2,1H3.
What are the key properties of N-[[5-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]methyl]propan-1-amine?
N-[[5-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]methyl]propan-1-amine has a molecular weight of 308.78 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 79782087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).