4-chloro-5-(2-phenylethynyl)benzene-1,2-diamine

C14H11ClN2 — CID 58387126

IUPAC4-chloro-5-(2-phenylethynyl)benzene-1,2-diamine
SMILESNc1cc(Cl)c(C#Cc2ccccc2)cc1N
InChIInChI=1S/C14H11ClN2/c15-12-9-14(17)13(16)8-11(12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,16-17H2
InChIKeyUBBVQXUYMURQAT-UHFFFAOYSA-N
MW242.71 g/mol
LogP2.90
Rot. Bonds

About 4-chloro-5-(2-phenylethynyl)benzene-1,2-diamine

4-chloro-5-(2-phenylethynyl)benzene-1,2-diamine (PubChem CID 58387126) has the molecular formula C14H11ClN2 and a molecular weight of 242.71 g/mol. Its IUPAC name is 4-chloro-5-(2-phenylethynyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-5-(2-phenylethynyl)benzene-1,2-diamine
PubChem CID58387126
Molecular FormulaC14H11ClN2
Molecular Weight242.71 g/mol
Exact Mass242.06
IUPAC Name4-chloro-5-(2-phenylethynyl)benzene-1,2-diamine
SMILESNc1cc(Cl)c(C#Cc2ccccc2)cc1N
InChIInChI=1S/C14H11ClN2/c15-12-9-14(17)13(16)8-11(12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,16-17H2
InChIKeyUBBVQXUYMURQAT-UHFFFAOYSA-N
XLogP2.90
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
5-bromo-2-(2-phenylethynyl)aniline
CID 42642747
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
2-amino-5-(2-phenylethynyl)benzonitrile
CID 54411075
2,4-dichloro-6-(2-phenylethynyl)phenol
CID 11499915
2-amino-6-(2-phenylethynyl)benzonitrile
CID 124707394
2-fluoro-4-(2-phenylethynyl)aniline
CID 68753540
acetic acid;5-chloro-6-(2-phenylethynyl)-1,3-dihydrobenzimidazole-2-thione
CID 173067513
3-(4-phenylbuta-1,3-diynyl)aniline
CID 71417965
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
2-phenylethynylbenzene;sulfur dioxide
CID 175266779

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(2-phenylethynyl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-5-(2-phenylethynyl)benzene-1,2-diamine (CID 58387126) is 4-chloro-5-(2-phenylethynyl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-5-(2-phenylethynyl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-5-(2-phenylethynyl)benzene-1,2-diamine is Nc1cc(Cl)c(C#Cc2ccccc2)cc1N.
What is the InChIKey of 4-chloro-5-(2-phenylethynyl)benzene-1,2-diamine?
The InChIKey is UBBVQXUYMURQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2/c15-12-9-14(17)13(16)8-11(12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,16-17H2.
What are the key properties of 4-chloro-5-(2-phenylethynyl)benzene-1,2-diamine?
4-chloro-5-(2-phenylethynyl)benzene-1,2-diamine has a molecular weight of 242.71 g/mol, XLogP of 2.90, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(2-phenylethynyl)benzene-1,2-diamine is sourced from PubChem (CID 58387126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).