4-(5,5-diethoxy-5-phenylpentoxy)-3-methoxyaniline

C22H31NO4 — CID 154731977

IUPAC4-(5,5-diethoxy-5-phenylpentoxy)-3-methoxyaniline
SMILESCCOC(CCCCOc1ccc(N)cc1OC)(OCC)c1ccccc1
InChIInChI=1S/C22H31NO4/c1-4-26-22(27-5-2,18-11-7-6-8-12-18)15-9-10-16-25-20-14-13-19(23)17-21(20)24-3/h6-8,11-14,17H,4-5,9-10,15-16,23H2,1-3H3
InChIKeyPNQOAPPBKSEXKM-UHFFFAOYSA-N
MW373.49 g/mol
LogP4.75
Rot. Bonds12

About 4-(5,5-diethoxy-5-phenylpentoxy)-3-methoxyaniline

4-(5,5-diethoxy-5-phenylpentoxy)-3-methoxyaniline (PubChem CID 154731977) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is 4-(5,5-diethoxy-5-phenylpentoxy)-3-methoxyaniline.

Molecular Properties

Compound Name4-(5,5-diethoxy-5-phenylpentoxy)-3-methoxyaniline
PubChem CID154731977
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name4-(5,5-diethoxy-5-phenylpentoxy)-3-methoxyaniline
SMILESCCOC(CCCCOc1ccc(N)cc1OC)(OCC)c1ccccc1
InChIInChI=1S/C22H31NO4/c1-4-26-22(27-5-2,18-11-7-6-8-12-18)15-9-10-16-25-20-14-13-19(23)17-21(20)24-3/h6-8,11-14,17H,4-5,9-10,15-16,23H2,1-3H3
InChIKeyPNQOAPPBKSEXKM-UHFFFAOYSA-N
XLogP4.75
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-4-(3-phenylsulfanylpropoxy)aniline
CID 3026891
4-(3-ethoxypropoxy)-3-methoxyaniline
CID 65176717
3-(4-amino-2-methoxyphenoxy)propan-1-ol
CID 21422985
4-methoxy-3-(3-phenoxypropoxy)aniline
CID 62936938
3-methoxy-4-phenylmethoxyaniline
CID 27226
4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyaniline
CID 82097195
4-(5-cyclohexylpentoxy)-3-methoxyaniline
CID 27225
3-methoxy-4-[(2-methoxyphenyl)methoxy]aniline
CID 22112878
3-methoxy-4-[(E)-5-(4-methoxyphenyl)pent-4-enoxy]aniline
CID 6366753
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[(2-fluorophenyl)methoxy]-3-methoxyaniline
CID 62109774

Frequently Asked Questions

What is the IUPAC name of 4-(5,5-diethoxy-5-phenylpentoxy)-3-methoxyaniline?
The IUPAC name of 4-(5,5-diethoxy-5-phenylpentoxy)-3-methoxyaniline (CID 154731977) is 4-(5,5-diethoxy-5-phenylpentoxy)-3-methoxyaniline.
What is the SMILES notation for 4-(5,5-diethoxy-5-phenylpentoxy)-3-methoxyaniline?
The canonical SMILES for 4-(5,5-diethoxy-5-phenylpentoxy)-3-methoxyaniline is CCOC(CCCCOc1ccc(N)cc1OC)(OCC)c1ccccc1.
What is the InChIKey of 4-(5,5-diethoxy-5-phenylpentoxy)-3-methoxyaniline?
The InChIKey is PNQOAPPBKSEXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4/c1-4-26-22(27-5-2,18-11-7-6-8-12-18)15-9-10-16-25-20-14-13-19(23)17-21(20)24-3/h6-8,11-14,17H,4-5,9-10,15-16,23H2,1-3H3.
What are the key properties of 4-(5,5-diethoxy-5-phenylpentoxy)-3-methoxyaniline?
4-(5,5-diethoxy-5-phenylpentoxy)-3-methoxyaniline has a molecular weight of 373.49 g/mol, XLogP of 4.75, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-diethoxy-5-phenylpentoxy)-3-methoxyaniline is sourced from PubChem (CID 154731977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).