N-butyl-N-[(6-chloro-2-pyridinyl)methyl]aniline

C16H19ClN2 — CID 79241318

IUPACN-butyl-N-[(6-chloro-2-pyridinyl)methyl]aniline
SMILESCCCCN(Cc1cccc(Cl)n1)c1ccccc1
InChIInChI=1S/C16H19ClN2/c1-2-3-12-19(15-9-5-4-6-10-15)13-14-8-7-11-16(17)18-14/h4-11H,2-3,12-13H2,1H3
InChIKeyIUAOXHYZTKGEPU-UHFFFAOYSA-N
MW274.80 g/mol
LogP4.54
Rot. Bonds6

About N-butyl-N-[(6-chloro-2-pyridinyl)methyl]aniline

N-butyl-N-[(6-chloro-2-pyridinyl)methyl]aniline (PubChem CID 79241318) has the molecular formula C16H19ClN2 and a molecular weight of 274.80 g/mol. Its IUPAC name is N-butyl-N-[(6-chloro-2-pyridinyl)methyl]aniline.

Molecular Properties

Compound NameN-butyl-N-[(6-chloro-2-pyridinyl)methyl]aniline
PubChem CID79241318
Molecular FormulaC16H19ClN2
Molecular Weight274.80 g/mol
Exact Mass274.12
IUPAC NameN-butyl-N-[(6-chloro-2-pyridinyl)methyl]aniline
SMILESCCCCN(Cc1cccc(Cl)n1)c1ccccc1
InChIInChI=1S/C16H19ClN2/c1-2-3-12-19(15-9-5-4-6-10-15)13-14-8-7-11-16(17)18-14/h4-11H,2-3,12-13H2,1H3
InChIKeyIUAOXHYZTKGEPU-UHFFFAOYSA-N
XLogP4.54
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.80
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 N-butyl-N-[(6-chloro-2-pyridinyl)methyl]aniline?
The IUPAC name of N-butyl-N-[(6-chloro-2-pyridinyl)methyl]aniline (CID 79241318) is N-butyl-N-[(6-chloro-2-pyridinyl)methyl]aniline.
What is the SMILES notation for N-butyl-N-[(6-chloro-2-pyridinyl)methyl]aniline?
The canonical SMILES for N-butyl-N-[(6-chloro-2-pyridinyl)methyl]aniline is CCCCN(Cc1cccc(Cl)n1)c1ccccc1.
What is the InChIKey of N-butyl-N-[(6-chloro-2-pyridinyl)methyl]aniline?
The InChIKey is IUAOXHYZTKGEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2/c1-2-3-12-19(15-9-5-4-6-10-15)13-14-8-7-11-16(17)18-14/h4-11H,2-3,12-13H2,1H3.
What are the key properties of N-butyl-N-[(6-chloro-2-pyridinyl)methyl]aniline?
N-butyl-N-[(6-chloro-2-pyridinyl)methyl]aniline has a molecular weight of 274.80 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[(6-chloro-2-pyridinyl)methyl]aniline is sourced from PubChem (CID 79241318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).