4-chloro-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-(3-phenylmethoxypropoxy)aniline

C22H28ClNO3 — CID 89260275

IUPAC4-chloro-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-(3-phenylmethoxypropoxy)aniline
SMILESC=C(Nc1ccc(Cl)cc1OCCCOCc1ccccc1)OC(C)(C)C
InChIInChI=1S/C22H28ClNO3/c1-17(27-22(2,3)4)24-20-12-11-19(23)15-21(20)26-14-8-13-25-16-18-9-6-5-7-10-18/h5-7,9-12,15,24H,1,8,13-14,16H2,2-4H3
InChIKeyZWPPUKGNFUGNQT-UHFFFAOYSA-N
MW389.92 g/mol
LogP6.02
Rot. Bonds10

About 4-chloro-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-(3-phenylmethoxypropoxy)aniline

4-chloro-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-(3-phenylmethoxypropoxy)aniline (PubChem CID 89260275) has the molecular formula C22H28ClNO3 and a molecular weight of 389.92 g/mol. Its IUPAC name is 4-chloro-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-(3-phenylmethoxypropoxy)aniline.

Molecular Properties

Compound Name4-chloro-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-(3-phenylmethoxypropoxy)aniline
PubChem CID89260275
Molecular FormulaC22H28ClNO3
Molecular Weight389.92 g/mol
Exact Mass389.18
IUPAC Name4-chloro-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-(3-phenylmethoxypropoxy)aniline
SMILESC=C(Nc1ccc(Cl)cc1OCCCOCc1ccccc1)OC(C)(C)C
InChIInChI=1S/C22H28ClNO3/c1-17(27-22(2,3)4)24-20-12-11-19(23)15-21(20)26-14-8-13-25-16-18-9-6-5-7-10-18/h5-7,9-12,15,24H,1,8,13-14,16H2,2-4H3
InChIKeyZWPPUKGNFUGNQT-UHFFFAOYSA-N
XLogP6.02
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.92
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-(3-phenylmethoxypropoxy)aniline?
The IUPAC name of 4-chloro-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-(3-phenylmethoxypropoxy)aniline (CID 89260275) is 4-chloro-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-(3-phenylmethoxypropoxy)aniline.
What is the SMILES notation for 4-chloro-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-(3-phenylmethoxypropoxy)aniline?
The canonical SMILES for 4-chloro-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-(3-phenylmethoxypropoxy)aniline is C=C(Nc1ccc(Cl)cc1OCCCOCc1ccccc1)OC(C)(C)C.
What is the InChIKey of 4-chloro-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-(3-phenylmethoxypropoxy)aniline?
The InChIKey is ZWPPUKGNFUGNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO3/c1-17(27-22(2,3)4)24-20-12-11-19(23)15-21(20)26-14-8-13-25-16-18-9-6-5-7-10-18/h5-7,9-12,15,24H,1,8,13-14,16H2,2-4H3.
What are the key properties of 4-chloro-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-(3-phenylmethoxypropoxy)aniline?
4-chloro-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-(3-phenylmethoxypropoxy)aniline has a molecular weight of 389.92 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-2-(3-phenylmethoxypropoxy)aniline is sourced from PubChem (CID 89260275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).