N-(2-chloroprop-2-enyl)-3-ethynylaniline

C11H10ClN — CID 60873385

IUPACN-(2-chloroprop-2-enyl)-3-ethynylaniline
SMILESC#Cc1cccc(NCC(=C)Cl)c1
InChIInChI=1S/C11H10ClN/c1-3-10-5-4-6-11(7-10)13-8-9(2)12/h1,4-7,13H,2,8H2
InChIKeyBBYJAOGJNVHTKY-UHFFFAOYSA-N
MW191.66 g/mol
LogP2.83
Rot. Bonds3

About N-(2-chloroprop-2-enyl)-3-ethynylaniline

N-(2-chloroprop-2-enyl)-3-ethynylaniline (PubChem CID 60873385) has the molecular formula C11H10ClN and a molecular weight of 191.66 g/mol. Its IUPAC name is N-(2-chloroprop-2-enyl)-3-ethynylaniline.

Molecular Properties

Compound NameN-(2-chloroprop-2-enyl)-3-ethynylaniline
PubChem CID60873385
Molecular FormulaC11H10ClN
Molecular Weight191.66 g/mol
Exact Mass191.05
IUPAC NameN-(2-chloroprop-2-enyl)-3-ethynylaniline
SMILESC#Cc1cccc(NCC(=C)Cl)c1
InChIInChI=1S/C11H10ClN/c1-3-10-5-4-6-11(7-10)13-8-9(2)12/h1,4-7,13H,2,8H2
InChIKeyBBYJAOGJNVHTKY-UHFFFAOYSA-N
XLogP2.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroprop-2-enyl)-3-methylaniline
CID 60679551
1-chloro-3-(3-ethynylanilino)propan-2-ol
CID 168636271
3-ethynyl-N-(2-fluoroethyl)aniline
CID 80700246
N,N-diethyl-2-(3-ethynylanilino)acetamide
CID 28564060
N-chloro-3-ethynylaniline
CID 121296947
N-(2,3-dichlorophenyl)-2-(3-ethynylanilino)acetamide
CID 31418197
3-ethynyl-N-[(2,4,5-trifluorophenyl)methyl]aniline
CID 104854412
N-[(2,3-dichlorophenyl)methyl]-3-ethynylaniline
CID 29053249
3-ethynyl-N-[(2-methylcyclopropyl)methyl]aniline
CID 130617398
3-(3-ethynylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643569
N-[2-(3-ethynylanilino)ethyl]acetamide
CID 107529030
3-ethynyl-N-pentylaniline
CID 28564079

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroprop-2-enyl)-3-ethynylaniline?
The IUPAC name of N-(2-chloroprop-2-enyl)-3-ethynylaniline (CID 60873385) is N-(2-chloroprop-2-enyl)-3-ethynylaniline.
What is the SMILES notation for N-(2-chloroprop-2-enyl)-3-ethynylaniline?
The canonical SMILES for N-(2-chloroprop-2-enyl)-3-ethynylaniline is C#Cc1cccc(NCC(=C)Cl)c1.
What is the InChIKey of N-(2-chloroprop-2-enyl)-3-ethynylaniline?
The InChIKey is BBYJAOGJNVHTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN/c1-3-10-5-4-6-11(7-10)13-8-9(2)12/h1,4-7,13H,2,8H2.
What are the key properties of N-(2-chloroprop-2-enyl)-3-ethynylaniline?
N-(2-chloroprop-2-enyl)-3-ethynylaniline has a molecular weight of 191.66 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroprop-2-enyl)-3-ethynylaniline is sourced from PubChem (CID 60873385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).