2-chloro-N-[(4-methoxyphenyl)methyl]pyridin-3-amine

C13H13ClN2O — CID 43689824

IUPAC2-chloro-N-[(4-methoxyphenyl)methyl]pyridin-3-amine
SMILESCOc1ccc(CNc2cccnc2Cl)cc1
InChIInChI=1S/C13H13ClN2O/c1-17-11-6-4-10(5-7-11)9-16-12-3-2-8-15-13(12)14/h2-8,16H,9H2,1H3
InChIKeyWABHSBPDPDBNMG-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.36
Rot. Bonds4

About 2-chloro-N-[(4-methoxyphenyl)methyl]pyridin-3-amine

2-chloro-N-[(4-methoxyphenyl)methyl]pyridin-3-amine (PubChem CID 43689824) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 2-chloro-N-[(4-methoxyphenyl)methyl]pyridin-3-amine.

Molecular Properties

Compound Name2-chloro-N-[(4-methoxyphenyl)methyl]pyridin-3-amine
PubChem CID43689824
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name2-chloro-N-[(4-methoxyphenyl)methyl]pyridin-3-amine
SMILESCOc1ccc(CNc2cccnc2Cl)cc1
InChIInChI=1S/C13H13ClN2O/c1-17-11-6-4-10(5-7-11)9-16-12-3-2-8-15-13(12)14/h2-8,16H,9H2,1H3
InChIKeyWABHSBPDPDBNMG-UHFFFAOYSA-N
XLogP3.36
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-methoxyphenyl)methyl]pyridin-3-amine?
The IUPAC name of 2-chloro-N-[(4-methoxyphenyl)methyl]pyridin-3-amine (CID 43689824) is 2-chloro-N-[(4-methoxyphenyl)methyl]pyridin-3-amine.
What is the SMILES notation for 2-chloro-N-[(4-methoxyphenyl)methyl]pyridin-3-amine?
The canonical SMILES for 2-chloro-N-[(4-methoxyphenyl)methyl]pyridin-3-amine is COc1ccc(CNc2cccnc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[(4-methoxyphenyl)methyl]pyridin-3-amine?
The InChIKey is WABHSBPDPDBNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-17-11-6-4-10(5-7-11)9-16-12-3-2-8-15-13(12)14/h2-8,16H,9H2,1H3.
What are the key properties of 2-chloro-N-[(4-methoxyphenyl)methyl]pyridin-3-amine?
2-chloro-N-[(4-methoxyphenyl)methyl]pyridin-3-amine has a molecular weight of 248.71 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-methoxyphenyl)methyl]pyridin-3-amine is sourced from PubChem (CID 43689824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).