3-chloro-4-ethoxy-N-(2-methoxy-1-phenylethyl)aniline

C17H20ClNO2 — CID 103464030

IUPAC3-chloro-4-ethoxy-N-(2-methoxy-1-phenylethyl)aniline
SMILESCCOc1ccc(NC(COC)c2ccccc2)cc1Cl
InChIInChI=1S/C17H20ClNO2/c1-3-21-17-10-9-14(11-15(17)18)19-16(12-20-2)13-7-5-4-6-8-13/h4-11,16,19H,3,12H2,1-2H3
InChIKeyXHPHWKKDKRFNHU-UHFFFAOYSA-N
MW305.81 g/mol
LogP4.54
Rot. Bonds7

About 3-chloro-4-ethoxy-N-(2-methoxy-1-phenylethyl)aniline

3-chloro-4-ethoxy-N-(2-methoxy-1-phenylethyl)aniline (PubChem CID 103464030) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-N-(2-methoxy-1-phenylethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-ethoxy-N-(2-methoxy-1-phenylethyl)aniline
PubChem CID103464030
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name3-chloro-4-ethoxy-N-(2-methoxy-1-phenylethyl)aniline
SMILESCCOc1ccc(NC(COC)c2ccccc2)cc1Cl
InChIInChI=1S/C17H20ClNO2/c1-3-21-17-10-9-14(11-15(17)18)19-16(12-20-2)13-7-5-4-6-8-13/h4-11,16,19H,3,12H2,1-2H3
InChIKeyXHPHWKKDKRFNHU-UHFFFAOYSA-N
XLogP4.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-ethoxy-N-(1-methoxypropan-2-yl)aniline
CID 62534724
2-[1-(3-chloro-4-ethoxyanilino)propyl]phenol
CID 60944149
3-chloro-4-ethoxy-N-(1-pyridin-2-ylethyl)aniline
CID 54863996
3-chloro-N-(1-phenylethyl)-4-propoxyaniline
CID 63451288
3-chloro-4-ethoxy-N-(3-methoxybutan-2-yl)aniline
CID 115917788
3-bromo-N-(2-methoxy-1-phenylethyl)-4-methylaniline
CID 103464261
3-chloro-4-ethoxy-N-[1-(4-methoxyphenyl)ethyl]aniline
CID 60943275
3-bromo-N-(2-methoxy-1-phenylethyl)aniline
CID 103463420
4-butan-2-yl-N-(2-methoxy-1-phenylethyl)aniline
CID 103463690
3-bromo-4-fluoro-N-(2-methoxy-1-phenylethyl)aniline
CID 103464654
2-(3-chloro-4-methoxyanilino)-3-methoxypropanoic acid
CID 112519196
3-[1-(3-chloro-4-ethoxyanilino)ethyl]benzonitrile
CID 60943016

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-N-(2-methoxy-1-phenylethyl)aniline?
The IUPAC name of 3-chloro-4-ethoxy-N-(2-methoxy-1-phenylethyl)aniline (CID 103464030) is 3-chloro-4-ethoxy-N-(2-methoxy-1-phenylethyl)aniline.
What is the SMILES notation for 3-chloro-4-ethoxy-N-(2-methoxy-1-phenylethyl)aniline?
The canonical SMILES for 3-chloro-4-ethoxy-N-(2-methoxy-1-phenylethyl)aniline is CCOc1ccc(NC(COC)c2ccccc2)cc1Cl.
What is the InChIKey of 3-chloro-4-ethoxy-N-(2-methoxy-1-phenylethyl)aniline?
The InChIKey is XHPHWKKDKRFNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-3-21-17-10-9-14(11-15(17)18)19-16(12-20-2)13-7-5-4-6-8-13/h4-11,16,19H,3,12H2,1-2H3.
What are the key properties of 3-chloro-4-ethoxy-N-(2-methoxy-1-phenylethyl)aniline?
3-chloro-4-ethoxy-N-(2-methoxy-1-phenylethyl)aniline has a molecular weight of 305.81 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-N-(2-methoxy-1-phenylethyl)aniline is sourced from PubChem (CID 103464030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).