2-chloro-5-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]aniline

C14H16ClN3 — CID 82485385

IUPAC2-chloro-5-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]aniline
SMILESCc1cc(C)nc(CCc2ccc(Cl)c(N)c2)n1
InChIInChI=1S/C14H16ClN3/c1-9-7-10(2)18-14(17-9)6-4-11-3-5-12(15)13(16)8-11/h3,5,7-8H,4,6,16H2,1-2H3
InChIKeyYFWSMJQMLOETQL-UHFFFAOYSA-N
MW261.76 g/mol
LogP3.11
Rot. Bonds3

About 2-chloro-5-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]aniline

2-chloro-5-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]aniline (PubChem CID 82485385) has the molecular formula C14H16ClN3 and a molecular weight of 261.76 g/mol. Its IUPAC name is 2-chloro-5-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]aniline.

Molecular Properties

Compound Name2-chloro-5-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]aniline
PubChem CID82485385
Molecular FormulaC14H16ClN3
Molecular Weight261.76 g/mol
Exact Mass261.10
IUPAC Name2-chloro-5-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]aniline
SMILESCc1cc(C)nc(CCc2ccc(Cl)c(N)c2)n1
InChIInChI=1S/C14H16ClN3/c1-9-7-10(2)18-14(17-9)6-4-11-3-5-12(15)13(16)8-11/h3,5,7-8H,4,6,16H2,1-2H3
InChIKeyYFWSMJQMLOETQL-UHFFFAOYSA-N
XLogP3.11
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.76
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chloro-5-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]aniline?
The IUPAC name of 2-chloro-5-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]aniline (CID 82485385) is 2-chloro-5-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]aniline.
What is the SMILES notation for 2-chloro-5-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]aniline?
The canonical SMILES for 2-chloro-5-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]aniline is Cc1cc(C)nc(CCc2ccc(Cl)c(N)c2)n1.
What is the InChIKey of 2-chloro-5-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]aniline?
The InChIKey is YFWSMJQMLOETQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3/c1-9-7-10(2)18-14(17-9)6-4-11-3-5-12(15)13(16)8-11/h3,5,7-8H,4,6,16H2,1-2H3.
What are the key properties of 2-chloro-5-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]aniline?
2-chloro-5-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]aniline has a molecular weight of 261.76 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]aniline is sourced from PubChem (CID 82485385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).