N-[2-(2-butan-2-ylphenoxy)ethyl]-2,3-dichloroaniline

C18H21Cl2NO — CID 54797877

IUPACN-[2-(2-butan-2-ylphenoxy)ethyl]-2,3-dichloroaniline
SMILESCCC(C)c1ccccc1OCCNc1cccc(Cl)c1Cl
InChIInChI=1S/C18H21Cl2NO/c1-3-13(2)14-7-4-5-10-17(14)22-12-11-21-16-9-6-8-15(19)18(16)20/h4-10,13,21H,3,11-12H2,1-2H3
InChIKeyMTYUONXSUGJSNI-UHFFFAOYSA-N
MW338.28 g/mol
LogP6.00
Rot. Bonds7

About N-[2-(2-butan-2-ylphenoxy)ethyl]-2,3-dichloroaniline

N-[2-(2-butan-2-ylphenoxy)ethyl]-2,3-dichloroaniline (PubChem CID 54797877) has the molecular formula C18H21Cl2NO and a molecular weight of 338.28 g/mol. Its IUPAC name is N-[2-(2-butan-2-ylphenoxy)ethyl]-2,3-dichloroaniline.

Molecular Properties

Compound NameN-[2-(2-butan-2-ylphenoxy)ethyl]-2,3-dichloroaniline
PubChem CID54797877
Molecular FormulaC18H21Cl2NO
Molecular Weight338.28 g/mol
Exact Mass337.10
IUPAC NameN-[2-(2-butan-2-ylphenoxy)ethyl]-2,3-dichloroaniline
SMILESCCC(C)c1ccccc1OCCNc1cccc(Cl)c1Cl
InChIInChI=1S/C18H21Cl2NO/c1-3-13(2)14-7-4-5-10-17(14)22-12-11-21-16-9-6-8-15(19)18(16)20/h4-10,13,21H,3,11-12H2,1-2H3
InChIKeyMTYUONXSUGJSNI-UHFFFAOYSA-N
XLogP6.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.28
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-(2-butan-2-ylphenoxy)ethyl]-2,3-dichloroaniline 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

N-[2-(2-butan-2-ylphenoxy)ethyl]-2,4,5-trichloroaniline
CID 54797761
N-[2-(2-butan-2-ylphenoxy)ethyl]-2-ethoxyaniline
CID 54798092
N-[2-(2-butan-2-ylphenoxy)ethyl]-2-butoxyaniline
CID 54801693
N-[2-(2-butan-2-ylphenoxy)ethyl]-5-chloro-2-methylaniline
CID 54798469
N-[2-(2-butan-2-ylphenoxy)ethyl]-3-chloro-4-methylaniline
CID 54797632
N-[2-(2-butan-2-ylphenoxy)ethyl]-2,4-dimethylaniline
CID 54796234
4-butan-2-yloxy-N-[2-(2-butan-2-ylphenoxy)ethyl]aniline
CID 54802814
N-[3-(2-butan-2-ylphenoxy)propyl]butan-1-amine
CID 2923717
N-[2-(2-chlorophenoxy)ethyl]-2-propan-2-yloxyaniline
CID 54802475
N-[3-[2-[(2R)-butan-2-yl]phenoxy]propyl]butan-1-amine
CID 2299738
2-ethoxy-N-[2-(2-propan-2-ylphenoxy)ethyl]aniline
CID 54798096
2-(2-butan-2-ylphenoxy)-N-(2,3-dichlorophenyl)butanamide
CID 17150644

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-butan-2-ylphenoxy)ethyl]-2,3-dichloroaniline?
The IUPAC name of N-[2-(2-butan-2-ylphenoxy)ethyl]-2,3-dichloroaniline (CID 54797877) is N-[2-(2-butan-2-ylphenoxy)ethyl]-2,3-dichloroaniline.
What is the SMILES notation for N-[2-(2-butan-2-ylphenoxy)ethyl]-2,3-dichloroaniline?
The canonical SMILES for N-[2-(2-butan-2-ylphenoxy)ethyl]-2,3-dichloroaniline is CCC(C)c1ccccc1OCCNc1cccc(Cl)c1Cl.
What is the InChIKey of N-[2-(2-butan-2-ylphenoxy)ethyl]-2,3-dichloroaniline?
The InChIKey is MTYUONXSUGJSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2NO/c1-3-13(2)14-7-4-5-10-17(14)22-12-11-21-16-9-6-8-15(19)18(16)20/h4-10,13,21H,3,11-12H2,1-2H3.
What are the key properties of N-[2-(2-butan-2-ylphenoxy)ethyl]-2,3-dichloroaniline?
N-[2-(2-butan-2-ylphenoxy)ethyl]-2,3-dichloroaniline has a molecular weight of 338.28 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-butan-2-ylphenoxy)ethyl]-2,3-dichloroaniline is sourced from PubChem (CID 54797877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).