3-[bis(5-amino-2-ethoxy-3-propan-2-ylphenyl)methyl]-4-ethoxy-5-propan-2-ylaniline

C34H49N3O3 — CID 86700499

IUPAC3-[bis(5-amino-2-ethoxy-3-propan-2-ylphenyl)methyl]-4-ethoxy-5-propan-2-ylaniline
SMILESCCOc1c(C(C)C)cc(N)cc1C(c1cc(N)cc(C(C)C)c1OCC)c1cc(N)cc(C(C)C)c1OCC
InChIInChI=1S/C34H49N3O3/c1-10-38-32-25(19(4)5)13-22(35)16-28(32)31(29-17-23(36)14-26(20(6)7)33(29)39-11-2)30-18-24(37)15-27(21(8)9)34(30)40-12-3/h13-21,31H,10-12,35-37H2,1-9H3
InChIKeyXIGKWTGNSMJSCH-UHFFFAOYSA-N
MW547.78 g/mol
LogP8.18
Rot. Bonds12

About 3-[bis(5-amino-2-ethoxy-3-propan-2-ylphenyl)methyl]-4-ethoxy-5-propan-2-ylaniline

3-[bis(5-amino-2-ethoxy-3-propan-2-ylphenyl)methyl]-4-ethoxy-5-propan-2-ylaniline (PubChem CID 86700499) has the molecular formula C34H49N3O3 and a molecular weight of 547.78 g/mol. Its IUPAC name is 3-[bis(5-amino-2-ethoxy-3-propan-2-ylphenyl)methyl]-4-ethoxy-5-propan-2-ylaniline.

Molecular Properties

Compound Name3-[bis(5-amino-2-ethoxy-3-propan-2-ylphenyl)methyl]-4-ethoxy-5-propan-2-ylaniline
PubChem CID86700499
Molecular FormulaC34H49N3O3
Molecular Weight547.78 g/mol
Exact Mass547.38
IUPAC Name3-[bis(5-amino-2-ethoxy-3-propan-2-ylphenyl)methyl]-4-ethoxy-5-propan-2-ylaniline
SMILESCCOc1c(C(C)C)cc(N)cc1C(c1cc(N)cc(C(C)C)c1OCC)c1cc(N)cc(C(C)C)c1OCC
InChIInChI=1S/C34H49N3O3/c1-10-38-32-25(19(4)5)13-22(35)16-28(32)31(29-17-23(36)14-26(20(6)7)33(29)39-11-2)30-18-24(37)15-27(21(8)9)34(30)40-12-3/h13-21,31H,10-12,35-37H2,1-9H3
InChIKeyXIGKWTGNSMJSCH-UHFFFAOYSA-N
XLogP8.18
TPSA105.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.78
LogP ≤ 58.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(5-amino-2-ethoxy-3-propan-2-ylphenyl)methyl]-4-ethoxy-5-propan-2-ylaniline?
The IUPAC name of 3-[bis(5-amino-2-ethoxy-3-propan-2-ylphenyl)methyl]-4-ethoxy-5-propan-2-ylaniline (CID 86700499) is 3-[bis(5-amino-2-ethoxy-3-propan-2-ylphenyl)methyl]-4-ethoxy-5-propan-2-ylaniline.
What is the SMILES notation for 3-[bis(5-amino-2-ethoxy-3-propan-2-ylphenyl)methyl]-4-ethoxy-5-propan-2-ylaniline?
The canonical SMILES for 3-[bis(5-amino-2-ethoxy-3-propan-2-ylphenyl)methyl]-4-ethoxy-5-propan-2-ylaniline is CCOc1c(C(C)C)cc(N)cc1C(c1cc(N)cc(C(C)C)c1OCC)c1cc(N)cc(C(C)C)c1OCC.
What is the InChIKey of 3-[bis(5-amino-2-ethoxy-3-propan-2-ylphenyl)methyl]-4-ethoxy-5-propan-2-ylaniline?
The InChIKey is XIGKWTGNSMJSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O3/c1-10-38-32-25(19(4)5)13-22(35)16-28(32)31(29-17-23(36)14-26(20(6)7)33(29)39-11-2)30-18-24(37)15-27(21(8)9)34(30)40-12-3/h13-21,31H,10-12,35-37H2,1-9H3.
What are the key properties of 3-[bis(5-amino-2-ethoxy-3-propan-2-ylphenyl)methyl]-4-ethoxy-5-propan-2-ylaniline?
3-[bis(5-amino-2-ethoxy-3-propan-2-ylphenyl)methyl]-4-ethoxy-5-propan-2-ylaniline has a molecular weight of 547.78 g/mol, XLogP of 8.18, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(5-amino-2-ethoxy-3-propan-2-ylphenyl)methyl]-4-ethoxy-5-propan-2-ylaniline is sourced from PubChem (CID 86700499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).