N-(2,3-dichloroprop-2-enyl)-4-propoxyaniline

C12H15Cl2NO — CID 79167267

IUPACN-(2,3-dichloroprop-2-enyl)-4-propoxyaniline
SMILESCCCOc1ccc(NCC(Cl)=CCl)cc1
InChIInChI=1S/C12H15Cl2NO/c1-2-7-16-12-5-3-11(4-6-12)15-9-10(14)8-13/h3-6,8,15H,2,7,9H2,1H3
InChIKeyYSQWHPJAXRUEFW-UHFFFAOYSA-N
MW260.16 g/mol
LogP4.21
Rot. Bonds6

About N-(2,3-dichloroprop-2-enyl)-4-propoxyaniline

N-(2,3-dichloroprop-2-enyl)-4-propoxyaniline (PubChem CID 79167267) has the molecular formula C12H15Cl2NO and a molecular weight of 260.16 g/mol. Its IUPAC name is N-(2,3-dichloroprop-2-enyl)-4-propoxyaniline.

Molecular Properties

Compound NameN-(2,3-dichloroprop-2-enyl)-4-propoxyaniline
PubChem CID79167267
Molecular FormulaC12H15Cl2NO
Molecular Weight260.16 g/mol
Exact Mass259.05
IUPAC NameN-(2,3-dichloroprop-2-enyl)-4-propoxyaniline
SMILESCCCOc1ccc(NCC(Cl)=CCl)cc1
InChIInChI=1S/C12H15Cl2NO/c1-2-7-16-12-5-3-11(4-6-12)15-9-10(14)8-13/h3-6,8,15H,2,7,9H2,1H3
InChIKeyYSQWHPJAXRUEFW-UHFFFAOYSA-N
XLogP4.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.16
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-(2,3-dichloroprop-2-enyl)-4-propoxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-propoxyanilino)acetic acid
CID 15310375
N-(2-bromoprop-2-enyl)-4-propoxyaniline
CID 62328156
2-(4-propoxyanilino)-N-(4-propoxyphenyl)acetamide
CID 54820383
4-tert-butyl-N-(2,3-dichloroprop-2-enyl)aniline
CID 79168001
(2R)-1-(4-propoxyanilino)propan-2-ol
CID 106932070
N'-(4-chlorophenyl)-N-(4-propoxyphenyl)ethane-1,2-diamine
CID 54806067
4-chloro-N-[2-(4-propoxyphenoxy)ethyl]aniline
CID 63517333
N-pentan-2-yl-2-(4-propoxyanilino)acetamide
CID 62328507
2-(4-fluoroanilino)-N-(4-propoxyphenyl)acetamide
CID 54811098
N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline
CID 62327458
N-[2-(4-methylphenoxy)ethyl]-4-propoxyaniline
CID 54799087
N,2-dimethyl-1-(4-propoxyphenyl)propan-2-amine
CID 95444836

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichloroprop-2-enyl)-4-propoxyaniline?
The IUPAC name of N-(2,3-dichloroprop-2-enyl)-4-propoxyaniline (CID 79167267) is N-(2,3-dichloroprop-2-enyl)-4-propoxyaniline.
What is the SMILES notation for N-(2,3-dichloroprop-2-enyl)-4-propoxyaniline?
The canonical SMILES for N-(2,3-dichloroprop-2-enyl)-4-propoxyaniline is CCCOc1ccc(NCC(Cl)=CCl)cc1.
What is the InChIKey of N-(2,3-dichloroprop-2-enyl)-4-propoxyaniline?
The InChIKey is YSQWHPJAXRUEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO/c1-2-7-16-12-5-3-11(4-6-12)15-9-10(14)8-13/h3-6,8,15H,2,7,9H2,1H3.
What are the key properties of N-(2,3-dichloroprop-2-enyl)-4-propoxyaniline?
N-(2,3-dichloroprop-2-enyl)-4-propoxyaniline has a molecular weight of 260.16 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichloroprop-2-enyl)-4-propoxyaniline is sourced from PubChem (CID 79167267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).