3-methoxy-4-(3-phenylpropoxy)aniline

C16H19NO2 — CID 27227

IUPAC3-methoxy-4-(3-phenylpropoxy)aniline
SMILESCOc1cc(N)ccc1OCCCc1ccccc1
InChIInChI=1S/C16H19NO2/c1-18-16-12-14(17)9-10-15(16)19-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12H,5,8,11,17H2,1H3
InChIKeyBTYJAJMSSTUCIJ-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.29
Rot. Bonds6

About 3-methoxy-4-(3-phenylpropoxy)aniline

3-methoxy-4-(3-phenylpropoxy)aniline (PubChem CID 27227) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-methoxy-4-(3-phenylpropoxy)aniline.

Molecular Properties

Compound Name3-methoxy-4-(3-phenylpropoxy)aniline
PubChem CID27227
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name3-methoxy-4-(3-phenylpropoxy)aniline
SMILESCOc1cc(N)ccc1OCCCc1ccccc1
InChIInChI=1S/C16H19NO2/c1-18-16-12-14(17)9-10-15(16)19-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12H,5,8,11,17H2,1H3
InChIKeyBTYJAJMSSTUCIJ-UHFFFAOYSA-N
XLogP3.29
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(3-phenylpropoxy)aniline?
The IUPAC name of 3-methoxy-4-(3-phenylpropoxy)aniline (CID 27227) is 3-methoxy-4-(3-phenylpropoxy)aniline.
What is the SMILES notation for 3-methoxy-4-(3-phenylpropoxy)aniline?
The canonical SMILES for 3-methoxy-4-(3-phenylpropoxy)aniline is COc1cc(N)ccc1OCCCc1ccccc1.
What is the InChIKey of 3-methoxy-4-(3-phenylpropoxy)aniline?
The InChIKey is BTYJAJMSSTUCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-18-16-12-14(17)9-10-15(16)19-11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12H,5,8,11,17H2,1H3.
What are the key properties of 3-methoxy-4-(3-phenylpropoxy)aniline?
3-methoxy-4-(3-phenylpropoxy)aniline has a molecular weight of 257.33 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(3-phenylpropoxy)aniline is sourced from PubChem (CID 27227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).