2-[(3R)-3-ethoxy-2-methylbutyl]-4-methoxy-5-(3-pyrrolidin-1-ylpropoxy)aniline

C21H36N2O3 — CID 174070403

IUPAC2-[(3R)-3-ethoxy-2-methylbutyl]-4-methoxy-5-(3-pyrrolidin-1-ylpropoxy)aniline
SMILESCCO[C@H](C)C(C)Cc1cc(OC)c(OCCCN2CCCC2)cc1N
InChIInChI=1S/C21H36N2O3/c1-5-25-17(3)16(2)13-18-14-20(24-4)21(15-19(18)22)26-12-8-11-23-9-6-7-10-23/h14-17H,5-13,22H2,1-4H3/t16?,17-/m1/s1
InChIKeyGCMGIUAQYKMHJG-ZYMOGRSISA-N
MW364.53 g/mol
LogP3.75
Rot. Bonds11

About 2-[(3R)-3-ethoxy-2-methylbutyl]-4-methoxy-5-(3-pyrrolidin-1-ylpropoxy)aniline

2-[(3R)-3-ethoxy-2-methylbutyl]-4-methoxy-5-(3-pyrrolidin-1-ylpropoxy)aniline (PubChem CID 174070403) has the molecular formula C21H36N2O3 and a molecular weight of 364.53 g/mol. Its IUPAC name is 2-[(3R)-3-ethoxy-2-methylbutyl]-4-methoxy-5-(3-pyrrolidin-1-ylpropoxy)aniline.

Molecular Properties

Compound Name2-[(3R)-3-ethoxy-2-methylbutyl]-4-methoxy-5-(3-pyrrolidin-1-ylpropoxy)aniline
PubChem CID174070403
Molecular FormulaC21H36N2O3
Molecular Weight364.53 g/mol
Exact Mass364.27
IUPAC Name2-[(3R)-3-ethoxy-2-methylbutyl]-4-methoxy-5-(3-pyrrolidin-1-ylpropoxy)aniline
SMILESCCO[C@H](C)C(C)Cc1cc(OC)c(OCCCN2CCCC2)cc1N
InChIInChI=1S/C21H36N2O3/c1-5-25-17(3)16(2)13-18-14-20(24-4)21(15-19(18)22)26-12-8-11-23-9-6-7-10-23/h14-17H,5-13,22H2,1-4H3/t16?,17-/m1/s1
InChIKeyGCMGIUAQYKMHJG-ZYMOGRSISA-N
XLogP3.75
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 53.75
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-ethoxy-2-methylbutyl]-4-methoxy-5-(3-pyrrolidin-1-ylpropoxy)aniline?
The IUPAC name of 2-[(3R)-3-ethoxy-2-methylbutyl]-4-methoxy-5-(3-pyrrolidin-1-ylpropoxy)aniline (CID 174070403) is 2-[(3R)-3-ethoxy-2-methylbutyl]-4-methoxy-5-(3-pyrrolidin-1-ylpropoxy)aniline.
What is the SMILES notation for 2-[(3R)-3-ethoxy-2-methylbutyl]-4-methoxy-5-(3-pyrrolidin-1-ylpropoxy)aniline?
The canonical SMILES for 2-[(3R)-3-ethoxy-2-methylbutyl]-4-methoxy-5-(3-pyrrolidin-1-ylpropoxy)aniline is CCO[C@H](C)C(C)Cc1cc(OC)c(OCCCN2CCCC2)cc1N.
What is the InChIKey of 2-[(3R)-3-ethoxy-2-methylbutyl]-4-methoxy-5-(3-pyrrolidin-1-ylpropoxy)aniline?
The InChIKey is GCMGIUAQYKMHJG-ZYMOGRSISA-N. The full InChI is InChI=1S/C21H36N2O3/c1-5-25-17(3)16(2)13-18-14-20(24-4)21(15-19(18)22)26-12-8-11-23-9-6-7-10-23/h14-17H,5-13,22H2,1-4H3/t16?,17-/m1/s1.
What are the key properties of 2-[(3R)-3-ethoxy-2-methylbutyl]-4-methoxy-5-(3-pyrrolidin-1-ylpropoxy)aniline?
2-[(3R)-3-ethoxy-2-methylbutyl]-4-methoxy-5-(3-pyrrolidin-1-ylpropoxy)aniline has a molecular weight of 364.53 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-ethoxy-2-methylbutyl]-4-methoxy-5-(3-pyrrolidin-1-ylpropoxy)aniline is sourced from PubChem (CID 174070403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).