2-(2-pyridin-3-ylethyl)aniline;dihydrochloride

C13H16Cl2N2 — CID 45075131

IUPAC2-(2-pyridin-3-ylethyl)aniline;dihydrochloride
SMILESCl.Cl.Nc1ccccc1CCc1cccnc1
InChIInChI=1S/C13H14N2.2ClH/c14-13-6-2-1-5-12(13)8-7-11-4-3-9-15-10-11;;/h1-6,9-10H,7-8,14H2;2*1H
InChIKeyXGHFAEXHOCIGJB-UHFFFAOYSA-N
MW271.19 g/mol
LogP3.29
Rot. Bonds3

About 2-(2-pyridin-3-ylethyl)aniline;dihydrochloride

2-(2-pyridin-3-ylethyl)aniline;dihydrochloride (PubChem CID 45075131) has the molecular formula C13H16Cl2N2 and a molecular weight of 271.19 g/mol. Its IUPAC name is 2-(2-pyridin-3-ylethyl)aniline;dihydrochloride.

Molecular Properties

Compound Name2-(2-pyridin-3-ylethyl)aniline;dihydrochloride
PubChem CID45075131
Molecular FormulaC13H16Cl2N2
Molecular Weight271.19 g/mol
Exact Mass270.07
IUPAC Name2-(2-pyridin-3-ylethyl)aniline;dihydrochloride
SMILESCl.Cl.Nc1ccccc1CCc1cccnc1
InChIInChI=1S/C13H14N2.2ClH/c14-13-6-2-1-5-12(13)8-7-11-4-3-9-15-10-11;;/h1-6,9-10H,7-8,14H2;2*1H
InChIKeyXGHFAEXHOCIGJB-UHFFFAOYSA-N
XLogP3.29
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-pyridin-3-ylethyl)aniline;dihydrochloride?
The IUPAC name of 2-(2-pyridin-3-ylethyl)aniline;dihydrochloride (CID 45075131) is 2-(2-pyridin-3-ylethyl)aniline;dihydrochloride.
What is the SMILES notation for 2-(2-pyridin-3-ylethyl)aniline;dihydrochloride?
The canonical SMILES for 2-(2-pyridin-3-ylethyl)aniline;dihydrochloride is Cl.Cl.Nc1ccccc1CCc1cccnc1.
What is the InChIKey of 2-(2-pyridin-3-ylethyl)aniline;dihydrochloride?
The InChIKey is XGHFAEXHOCIGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2.2ClH/c14-13-6-2-1-5-12(13)8-7-11-4-3-9-15-10-11;;/h1-6,9-10H,7-8,14H2;2*1H.
What are the key properties of 2-(2-pyridin-3-ylethyl)aniline;dihydrochloride?
2-(2-pyridin-3-ylethyl)aniline;dihydrochloride has a molecular weight of 271.19 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyridin-3-ylethyl)aniline;dihydrochloride is sourced from PubChem (CID 45075131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).