N-[[5-chloro-2-(2-chloro-5-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine

C16H18Cl2N2O — CID 114928457

IUPACN-[[5-chloro-2-(2-chloro-5-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Oc2cc(C)ccc2Cl)ncc1Cl
InChIInChI=1S/C16H18Cl2N2O/c1-3-6-19-9-12-8-16(20-10-14(12)18)21-15-7-11(2)4-5-13(15)17/h4-5,7-8,10,19H,3,6,9H2,1-2H3
InChIKeyJWMMURLCGBWYLQ-UHFFFAOYSA-N
MW325.24 g/mol
LogP4.99
Rot. Bonds6

About N-[[5-chloro-2-(2-chloro-5-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine

N-[[5-chloro-2-(2-chloro-5-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine (PubChem CID 114928457) has the molecular formula C16H18Cl2N2O and a molecular weight of 325.24 g/mol. Its IUPAC name is N-[[5-chloro-2-(2-chloro-5-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(2-chloro-5-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine
PubChem CID114928457
Molecular FormulaC16H18Cl2N2O
Molecular Weight325.24 g/mol
Exact Mass324.08
IUPAC NameN-[[5-chloro-2-(2-chloro-5-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Oc2cc(C)ccc2Cl)ncc1Cl
InChIInChI=1S/C16H18Cl2N2O/c1-3-6-19-9-12-8-16(20-10-14(12)18)21-15-7-11(2)4-5-13(15)17/h4-5,7-8,10,19H,3,6,9H2,1-2H3
InChIKeyJWMMURLCGBWYLQ-UHFFFAOYSA-N
XLogP4.99
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 54.99
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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Related Compounds

N-[[5-chloro-2-(2,5-dimethylphenoxy)-4-pyridinyl]methyl]ethanamine
CID 114928165
N-[[5-chloro-2-(2-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine
CID 114928202
N-[[5-chloro-2-(2-fluorophenoxy)-4-pyridinyl]methyl]propan-1-amine
CID 114928120
N-[[5-chloro-2-(2-fluoro-5-methylphenoxy)-4-pyridinyl]methyl]ethanamine
CID 114928781
N-[[5-chloro-2-(2-methoxy-4-methylphenoxy)-4-pyridinyl]methyl]ethanamine
CID 114927929
1-[5-chloro-2-(2-chloro-4-methylphenoxy)-4-pyridinyl]-N-methylmethanamine
CID 114928615
N-[[2-(2-chloro-5-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 43314367
N-[(5-chloro-2-propan-2-yloxy-4-pyridinyl)methyl]propan-1-amine
CID 114927711
N-[[4-(2-chloro-4-methylphenoxy)-6-methyl-3-pyridinyl]methyl]propan-1-amine
CID 81253896
1-[2-(5-bromo-2-chlorophenoxy)-5-chloro-4-pyridinyl]-N-methylmethanamine
CID 114928707
N-[[6-(2-fluoro-5-methylphenoxy)-3-pyridinyl]methyl]propan-1-amine
CID 64853314
N-[[2-(2-butoxyethoxy)-5-chloro-4-pyridinyl]methyl]propan-1-amine
CID 114927751

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(2-chloro-5-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-chloro-2-(2-chloro-5-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine (CID 114928457) is N-[[5-chloro-2-(2-chloro-5-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-chloro-2-(2-chloro-5-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-chloro-2-(2-chloro-5-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine is CCCNCc1cc(Oc2cc(C)ccc2Cl)ncc1Cl.
What is the InChIKey of N-[[5-chloro-2-(2-chloro-5-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine?
The InChIKey is JWMMURLCGBWYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O/c1-3-6-19-9-12-8-16(20-10-14(12)18)21-15-7-11(2)4-5-13(15)17/h4-5,7-8,10,19H,3,6,9H2,1-2H3.
What are the key properties of N-[[5-chloro-2-(2-chloro-5-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine?
N-[[5-chloro-2-(2-chloro-5-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine has a molecular weight of 325.24 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(2-chloro-5-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 114928457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).