2-[2-(3-chlorophenyl)ethynyl]aniline

C14H10ClN — CID 130058226

IUPAC2-[2-(3-chlorophenyl)ethynyl]aniline
SMILESNc1ccccc1C#Cc1cccc(Cl)c1
InChIInChI=1S/C14H10ClN/c15-13-6-3-4-11(10-13)8-9-12-5-1-2-7-14(12)16/h1-7,10H,16H2
InChIKeyPRYBAXMBRGAHHP-UHFFFAOYSA-N
MW227.69 g/mol
LogP3.32
Rot. Bonds

About 2-[2-(3-chlorophenyl)ethynyl]aniline

2-[2-(3-chlorophenyl)ethynyl]aniline (PubChem CID 130058226) has the molecular formula C14H10ClN and a molecular weight of 227.69 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)ethynyl]aniline.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)ethynyl]aniline
PubChem CID130058226
Molecular FormulaC14H10ClN
Molecular Weight227.69 g/mol
Exact Mass227.05
IUPAC Name2-[2-(3-chlorophenyl)ethynyl]aniline
SMILESNc1ccccc1C#Cc1cccc(Cl)c1
InChIInChI=1S/C14H10ClN/c15-13-6-3-4-11(10-13)8-9-12-5-1-2-7-14(12)16/h1-7,10H,16H2
InChIKeyPRYBAXMBRGAHHP-UHFFFAOYSA-N
XLogP3.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3'-Dichloro-4,4'-Diaminodiphenylmethane
CID 7543
3,3'-Dichlorobenzidine
CID 7070
3,3'-Dichlorobenzidine dihydrochloride
CID 11933
5-Chloro-2-methylaniline
CID 7260
4-Chloro-2-toluidine
CID 7251
p-Chloro-o-toluidine hydrochloride
CID 18487
2-Chloro-p-toluidine
CID 12007
Benzenamine, 4-chloro-2-(trifluoromethyl)-
CID 67961
2-Chloro-6-methylaniline
CID 6897
3-Chloro-2-methylaniline
CID 6894
2-(2-Phenylethynyl)aniline
CID 1211370
4-Amino-4'-chlorodiphenyl
CID 8675

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)ethynyl]aniline?
The IUPAC name of 2-[2-(3-chlorophenyl)ethynyl]aniline (CID 130058226) is 2-[2-(3-chlorophenyl)ethynyl]aniline.
What is the SMILES notation for 2-[2-(3-chlorophenyl)ethynyl]aniline?
The canonical SMILES for 2-[2-(3-chlorophenyl)ethynyl]aniline is Nc1ccccc1C#Cc1cccc(Cl)c1.
What is the InChIKey of 2-[2-(3-chlorophenyl)ethynyl]aniline?
The InChIKey is PRYBAXMBRGAHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN/c15-13-6-3-4-11(10-13)8-9-12-5-1-2-7-14(12)16/h1-7,10H,16H2.
What are the key properties of 2-[2-(3-chlorophenyl)ethynyl]aniline?
2-[2-(3-chlorophenyl)ethynyl]aniline has a molecular weight of 227.69 g/mol, XLogP of 3.32, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)ethynyl]aniline is sourced from PubChem (CID 130058226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).