3-chloro-N-[3-(6-methyl-2-pyridinyl)prop-2-ynyl]aniline

C15H13ClN2 — CID 11345889

IUPAC3-chloro-N-[3-(6-methyl-2-pyridinyl)prop-2-ynyl]aniline
SMILESCc1cccc(C#CCNc2cccc(Cl)c2)n1
InChIInChI=1S/C15H13ClN2/c1-12-5-2-7-14(18-12)9-4-10-17-15-8-3-6-13(16)11-15/h2-3,5-8,11,17H,10H2,1H3
InChIKeyMVPLBDJUPQSJKZ-UHFFFAOYSA-N
MW256.74 g/mol
LogP3.51
Rot. Bonds2

About 3-chloro-N-[3-(6-methyl-2-pyridinyl)prop-2-ynyl]aniline

3-chloro-N-[3-(6-methyl-2-pyridinyl)prop-2-ynyl]aniline (PubChem CID 11345889) has the molecular formula C15H13ClN2 and a molecular weight of 256.74 g/mol. Its IUPAC name is 3-chloro-N-[3-(6-methyl-2-pyridinyl)prop-2-ynyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[3-(6-methyl-2-pyridinyl)prop-2-ynyl]aniline
PubChem CID11345889
Molecular FormulaC15H13ClN2
Molecular Weight256.74 g/mol
Exact Mass256.08
IUPAC Name3-chloro-N-[3-(6-methyl-2-pyridinyl)prop-2-ynyl]aniline
SMILESCc1cccc(C#CCNc2cccc(Cl)c2)n1
InChIInChI=1S/C15H13ClN2/c1-12-5-2-7-14(18-12)9-4-10-17-15-8-3-6-13(16)11-15/h2-3,5-8,11,17H,10H2,1H3
InChIKeyMVPLBDJUPQSJKZ-UHFFFAOYSA-N
XLogP3.51
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.74
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(6-methyl-2-pyridinyl)prop-2-ynyl]aniline?
The IUPAC name of 3-chloro-N-[3-(6-methyl-2-pyridinyl)prop-2-ynyl]aniline (CID 11345889) is 3-chloro-N-[3-(6-methyl-2-pyridinyl)prop-2-ynyl]aniline.
What is the SMILES notation for 3-chloro-N-[3-(6-methyl-2-pyridinyl)prop-2-ynyl]aniline?
The canonical SMILES for 3-chloro-N-[3-(6-methyl-2-pyridinyl)prop-2-ynyl]aniline is Cc1cccc(C#CCNc2cccc(Cl)c2)n1.
What is the InChIKey of 3-chloro-N-[3-(6-methyl-2-pyridinyl)prop-2-ynyl]aniline?
The InChIKey is MVPLBDJUPQSJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2/c1-12-5-2-7-14(18-12)9-4-10-17-15-8-3-6-13(16)11-15/h2-3,5-8,11,17H,10H2,1H3.
What are the key properties of 3-chloro-N-[3-(6-methyl-2-pyridinyl)prop-2-ynyl]aniline?
3-chloro-N-[3-(6-methyl-2-pyridinyl)prop-2-ynyl]aniline has a molecular weight of 256.74 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(6-methyl-2-pyridinyl)prop-2-ynyl]aniline is sourced from PubChem (CID 11345889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).