3-chloro-N-[2-(2,3-dimethylphenoxy)ethyl]aniline

C16H18ClNO — CID 55195520

IUPAC3-chloro-N-[2-(2,3-dimethylphenoxy)ethyl]aniline
SMILESCc1cccc(OCCNc2cccc(Cl)c2)c1C
InChIInChI=1S/C16H18ClNO/c1-12-5-3-8-16(13(12)2)19-10-9-18-15-7-4-6-14(17)11-15/h3-8,11,18H,9-10H2,1-2H3
InChIKeyKCAYQQBWPUELPH-UHFFFAOYSA-N
MW275.78 g/mol
LogP4.45
Rot. Bonds5

About 3-chloro-N-[2-(2,3-dimethylphenoxy)ethyl]aniline

3-chloro-N-[2-(2,3-dimethylphenoxy)ethyl]aniline (PubChem CID 55195520) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 3-chloro-N-[2-(2,3-dimethylphenoxy)ethyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[2-(2,3-dimethylphenoxy)ethyl]aniline
PubChem CID55195520
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name3-chloro-N-[2-(2,3-dimethylphenoxy)ethyl]aniline
SMILESCc1cccc(OCCNc2cccc(Cl)c2)c1C
InChIInChI=1S/C16H18ClNO/c1-12-5-3-8-16(13(12)2)19-10-9-18-15-7-4-6-14(17)11-15/h3-8,11,18H,9-10H2,1-2H3
InChIKeyKCAYQQBWPUELPH-UHFFFAOYSA-N
XLogP4.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[2-(2,5-dichlorophenoxy)ethyl]aniline
CID 63505403
N-[2-(2,3-dimethylphenoxy)ethyl]-4-fluoroaniline
CID 55088214
3-chloro-4-methyl-N-[2-(2-methylphenoxy)ethyl]aniline
CID 54797567
N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylaniline
CID 54796172
N-[2-(5-bromo-2-fluorophenoxy)ethyl]-3-chloroaniline
CID 114676990
3-chloro-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]aniline
CID 62597642
N-[2-(2,4-dichlorophenoxy)ethyl]-2,3-dimethylaniline
CID 54797951
N,N'-bis(3-chlorophenyl)ethane-1,2-diamine
CID 14274750
3-chloro-N-[2-(3,4-difluorophenoxy)ethyl]aniline
CID 62597196
5-chloro-2-[2-(2,3-dimethylphenoxy)ethoxy]aniline
CID 39399760
5-chloro-2-methyl-N-[2-(2-methylphenoxy)ethyl]aniline
CID 54798398
1-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883801

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(2,3-dimethylphenoxy)ethyl]aniline?
The IUPAC name of 3-chloro-N-[2-(2,3-dimethylphenoxy)ethyl]aniline (CID 55195520) is 3-chloro-N-[2-(2,3-dimethylphenoxy)ethyl]aniline.
What is the SMILES notation for 3-chloro-N-[2-(2,3-dimethylphenoxy)ethyl]aniline?
The canonical SMILES for 3-chloro-N-[2-(2,3-dimethylphenoxy)ethyl]aniline is Cc1cccc(OCCNc2cccc(Cl)c2)c1C.
What is the InChIKey of 3-chloro-N-[2-(2,3-dimethylphenoxy)ethyl]aniline?
The InChIKey is KCAYQQBWPUELPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-12-5-3-8-16(13(12)2)19-10-9-18-15-7-4-6-14(17)11-15/h3-8,11,18H,9-10H2,1-2H3.
What are the key properties of 3-chloro-N-[2-(2,3-dimethylphenoxy)ethyl]aniline?
3-chloro-N-[2-(2,3-dimethylphenoxy)ethyl]aniline has a molecular weight of 275.78 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(2,3-dimethylphenoxy)ethyl]aniline is sourced from PubChem (CID 55195520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).