3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-tert-butylphenyl)phenyl]phenoxy]propan-1-amine

C40H54N4O4 — CID 71603740

IUPAC3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-tert-butylphenyl)phenyl]phenoxy]propan-1-amine
SMILESCC(C)(C)c1ccc(-c2cc(-c3cc(OCCCN)cc(OCCCN)c3)cc(-c3cc(OCCCN)cc(OCCCN)c3)c2)cc1
InChIInChI=1S/C40H54N4O4/c1-40(2,3)35-10-8-29(9-11-35)30-20-31(33-23-36(45-16-4-12-41)27-37(24-33)46-17-5-13-42)22-32(21-30)34-25-38(47-18-6-14-43)28-39(26-34)48-19-7-15-44/h8-11,20-28H,4-7,12-19,41-44H2,1-3H3
InChIKeyLLTCTTBEJWYBGX-UHFFFAOYSA-N
MW654.90 g/mol
LogP6.90
Rot. Bonds19

About 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-tert-butylphenyl)phenyl]phenoxy]propan-1-amine

3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-tert-butylphenyl)phenyl]phenoxy]propan-1-amine (PubChem CID 71603740) has the molecular formula C40H54N4O4 and a molecular weight of 654.90 g/mol. Its IUPAC name is 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-tert-butylphenyl)phenyl]phenoxy]propan-1-amine.

Molecular Properties

Compound Name3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-tert-butylphenyl)phenyl]phenoxy]propan-1-amine
PubChem CID71603740
Molecular FormulaC40H54N4O4
Molecular Weight654.90 g/mol
Exact Mass654.41
IUPAC Name3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-tert-butylphenyl)phenyl]phenoxy]propan-1-amine
SMILESCC(C)(C)c1ccc(-c2cc(-c3cc(OCCCN)cc(OCCCN)c3)cc(-c3cc(OCCCN)cc(OCCCN)c3)c2)cc1
InChIInChI=1S/C40H54N4O4/c1-40(2,3)35-10-8-29(9-11-35)30-20-31(33-23-36(45-16-4-12-41)27-37(24-33)46-17-5-13-42)22-32(21-30)34-25-38(47-18-6-14-43)28-39(26-34)48-19-7-15-44/h8-11,20-28H,4-7,12-19,41-44H2,1-3H3
InChIKeyLLTCTTBEJWYBGX-UHFFFAOYSA-N
XLogP6.90
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.90
LogP ≤ 56.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-tert-butylphenyl)phenyl]phenoxy]propan-1-amine?
The IUPAC name of 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-tert-butylphenyl)phenyl]phenoxy]propan-1-amine (CID 71603740) is 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-tert-butylphenyl)phenyl]phenoxy]propan-1-amine.
What is the SMILES notation for 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-tert-butylphenyl)phenyl]phenoxy]propan-1-amine?
The canonical SMILES for 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-tert-butylphenyl)phenyl]phenoxy]propan-1-amine is CC(C)(C)c1ccc(-c2cc(-c3cc(OCCCN)cc(OCCCN)c3)cc(-c3cc(OCCCN)cc(OCCCN)c3)c2)cc1.
What is the InChIKey of 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-tert-butylphenyl)phenyl]phenoxy]propan-1-amine?
The InChIKey is LLTCTTBEJWYBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N4O4/c1-40(2,3)35-10-8-29(9-11-35)30-20-31(33-23-36(45-16-4-12-41)27-37(24-33)46-17-5-13-42)22-32(21-30)34-25-38(47-18-6-14-43)28-39(26-34)48-19-7-15-44/h8-11,20-28H,4-7,12-19,41-44H2,1-3H3.
What are the key properties of 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-tert-butylphenyl)phenyl]phenoxy]propan-1-amine?
3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-tert-butylphenyl)phenyl]phenoxy]propan-1-amine has a molecular weight of 654.90 g/mol, XLogP of 6.90, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(4-tert-butylphenyl)phenyl]phenoxy]propan-1-amine is sourced from PubChem (CID 71603740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).