2-[1-(3-chloro-4-ethoxyanilino)propyl]phenol

C17H20ClNO2 — CID 60944149

IUPAC2-[1-(3-chloro-4-ethoxyanilino)propyl]phenol
SMILESCCOc1ccc(NC(CC)c2ccccc2O)cc1Cl
InChIInChI=1S/C17H20ClNO2/c1-3-15(13-7-5-6-8-16(13)20)19-12-9-10-17(21-4-2)14(18)11-12/h5-11,15,19-20H,3-4H2,1-2H3
InChIKeyJGBQUKSNEFFYJS-UHFFFAOYSA-N
MW305.81 g/mol
LogP5.01
Rot. Bonds6

About 2-[1-(3-chloro-4-ethoxyanilino)propyl]phenol

2-[1-(3-chloro-4-ethoxyanilino)propyl]phenol (PubChem CID 60944149) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-ethoxyanilino)propyl]phenol.

Molecular Properties

Compound Name2-[1-(3-chloro-4-ethoxyanilino)propyl]phenol
PubChem CID60944149
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name2-[1-(3-chloro-4-ethoxyanilino)propyl]phenol
SMILESCCOc1ccc(NC(CC)c2ccccc2O)cc1Cl
InChIInChI=1S/C17H20ClNO2/c1-3-15(13-7-5-6-8-16(13)20)19-12-9-10-17(21-4-2)14(18)11-12/h5-11,15,19-20H,3-4H2,1-2H3
InChIKeyJGBQUKSNEFFYJS-UHFFFAOYSA-N
XLogP5.01
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.81
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3,4-dichloroanilino)propyl]phenol
CID 43105604
2-[1-(3,4-dimethoxyanilino)propyl]phenol
CID 43192747
3-chloro-4-ethoxy-N-(2-methoxy-1-phenylethyl)aniline
CID 103464030
2-[1-(3,4-dimethylanilino)propyl]phenol
CID 43194157
3-chloro-4-ethoxy-N-(1-pyridin-2-ylethyl)aniline
CID 54863996
2-fluoro-4-[1-(2-hydroxyphenyl)propylamino]phenol
CID 64793529
2-[1-(2-ethoxy-4-fluoroanilino)propyl]phenol
CID 43730084
2-[1-(3-chloro-4-ethoxyanilino)ethyl]-5-fluorophenol
CID 63067302
2-[1-(3-chloro-5-fluoroanilino)propyl]phenol
CID 104925443
3-chloro-4-ethoxy-N-(3-methoxybutan-2-yl)aniline
CID 115917788
3-chloro-4-ethoxy-N-(1-methoxypropan-2-yl)aniline
CID 62534724
2-[1-[3-(dimethylamino)anilino]propyl]phenol
CID 115376440

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-ethoxyanilino)propyl]phenol?
The IUPAC name of 2-[1-(3-chloro-4-ethoxyanilino)propyl]phenol (CID 60944149) is 2-[1-(3-chloro-4-ethoxyanilino)propyl]phenol.
What is the SMILES notation for 2-[1-(3-chloro-4-ethoxyanilino)propyl]phenol?
The canonical SMILES for 2-[1-(3-chloro-4-ethoxyanilino)propyl]phenol is CCOc1ccc(NC(CC)c2ccccc2O)cc1Cl.
What is the InChIKey of 2-[1-(3-chloro-4-ethoxyanilino)propyl]phenol?
The InChIKey is JGBQUKSNEFFYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-3-15(13-7-5-6-8-16(13)20)19-12-9-10-17(21-4-2)14(18)11-12/h5-11,15,19-20H,3-4H2,1-2H3.
What are the key properties of 2-[1-(3-chloro-4-ethoxyanilino)propyl]phenol?
2-[1-(3-chloro-4-ethoxyanilino)propyl]phenol has a molecular weight of 305.81 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-ethoxyanilino)propyl]phenol is sourced from PubChem (CID 60944149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).