4-[3-(2-chloroethyl)phenoxy]aniline

C14H14ClNO — CID 116996649

IUPAC4-[3-(2-chloroethyl)phenoxy]aniline
SMILESNc1ccc(Oc2cccc(CCCl)c2)cc1
InChIInChI=1S/C14H14ClNO/c15-9-8-11-2-1-3-14(10-11)17-13-6-4-12(16)5-7-13/h1-7,10H,8-9,16H2
InChIKeyKSIRDIXXZSTXGO-UHFFFAOYSA-N
MW247.73 g/mol
LogP3.84
Rot. Bonds4

About 4-[3-(2-chloroethyl)phenoxy]aniline

4-[3-(2-chloroethyl)phenoxy]aniline (PubChem CID 116996649) has the molecular formula C14H14ClNO and a molecular weight of 247.73 g/mol. Its IUPAC name is 4-[3-(2-chloroethyl)phenoxy]aniline.

Molecular Properties

Compound Name4-[3-(2-chloroethyl)phenoxy]aniline
PubChem CID116996649
Molecular FormulaC14H14ClNO
Molecular Weight247.73 g/mol
Exact Mass247.08
IUPAC Name4-[3-(2-chloroethyl)phenoxy]aniline
SMILESNc1ccc(Oc2cccc(CCCl)c2)cc1
InChIInChI=1S/C14H14ClNO/c15-9-8-11-2-1-3-14(10-11)17-13-6-4-12(16)5-7-13/h1-7,10H,8-9,16H2
InChIKeyKSIRDIXXZSTXGO-UHFFFAOYSA-N
XLogP3.84
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[3-(2-chloroethyl)phenoxy]aniline 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

4-[3-(4-aminophenoxy)phenoxy]aniline;benzene-1,4-diamine
CID 158070504
1-(3-chloropropyl)-3-phenoxybenzene
CID 14030253
4-[3-(2-aminopropyl)phenoxy]aniline
CID 116996628
1-phenoxy-3-[2-(3-phenoxyphenyl)ethyl]benzene
CID 3046200
3-[4-(4-aminophenoxy)phenoxy]aniline
CID 22184043
4-(3-phenylmethoxyphenoxy)aniline
CID 89036367
4-[3-[4-[[4-[3-(4-aminophenoxy)phenoxy]phenyl]diazenyl]phenoxy]phenoxy]aniline
CID 23389994
2-[3-(3-chlorophenoxy)phenyl]ethanamine
CID 63943128
2-[3-(4-ethoxyphenoxy)phenyl]ethanamine
CID 63941757
4-[3-[(cyclopropylamino)methyl]phenoxy]aniline
CID 116996638
2-[3-(3,4-difluorophenoxy)phenyl]ethanamine
CID 63941961
2-[3-(3,5-dichlorophenoxy)phenyl]ethanamine
CID 63942155

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloroethyl)phenoxy]aniline?
The IUPAC name of 4-[3-(2-chloroethyl)phenoxy]aniline (CID 116996649) is 4-[3-(2-chloroethyl)phenoxy]aniline.
What is the SMILES notation for 4-[3-(2-chloroethyl)phenoxy]aniline?
The canonical SMILES for 4-[3-(2-chloroethyl)phenoxy]aniline is Nc1ccc(Oc2cccc(CCCl)c2)cc1.
What is the InChIKey of 4-[3-(2-chloroethyl)phenoxy]aniline?
The InChIKey is KSIRDIXXZSTXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO/c15-9-8-11-2-1-3-14(10-11)17-13-6-4-12(16)5-7-13/h1-7,10H,8-9,16H2.
What are the key properties of 4-[3-(2-chloroethyl)phenoxy]aniline?
4-[3-(2-chloroethyl)phenoxy]aniline has a molecular weight of 247.73 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloroethyl)phenoxy]aniline is sourced from PubChem (CID 116996649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).