4-N-(2-tert-butyl-6-methoxy-5-octoxyquinolin-8-yl)pentane-1,4-diamine

C27H45N3O2 — CID 171355104

IUPAC4-N-(2-tert-butyl-6-methoxy-5-octoxyquinolin-8-yl)pentane-1,4-diamine
SMILESCCCCCCCCOc1c(OC)cc(NC(C)CCCN)c2nc(C(C)(C)C)ccc12
InChIInChI=1S/C27H45N3O2/c1-7-8-9-10-11-12-18-32-26-21-15-16-24(27(3,4)5)30-25(21)22(19-23(26)31-6)29-20(2)14-13-17-28/h15-16,19-20,29H,7-14,17-18,28H2,1-6H3
InChIKeyPSQOMFSOLINACF-UHFFFAOYSA-N
MW443.68 g/mol
LogP6.82
Rot. Bonds14

About 4-N-(2-tert-butyl-6-methoxy-5-octoxyquinolin-8-yl)pentane-1,4-diamine

4-N-(2-tert-butyl-6-methoxy-5-octoxyquinolin-8-yl)pentane-1,4-diamine (PubChem CID 171355104) has the molecular formula C27H45N3O2 and a molecular weight of 443.68 g/mol. Its IUPAC name is 4-N-(2-tert-butyl-6-methoxy-5-octoxyquinolin-8-yl)pentane-1,4-diamine.

Molecular Properties

Compound Name4-N-(2-tert-butyl-6-methoxy-5-octoxyquinolin-8-yl)pentane-1,4-diamine
PubChem CID171355104
Molecular FormulaC27H45N3O2
Molecular Weight443.68 g/mol
Exact Mass443.35
IUPAC Name4-N-(2-tert-butyl-6-methoxy-5-octoxyquinolin-8-yl)pentane-1,4-diamine
SMILESCCCCCCCCOc1c(OC)cc(NC(C)CCCN)c2nc(C(C)(C)C)ccc12
InChIInChI=1S/C27H45N3O2/c1-7-8-9-10-11-12-18-32-26-21-15-16-24(27(3,4)5)30-25(21)22(19-23(26)31-6)29-20(2)14-13-17-28/h15-16,19-20,29H,7-14,17-18,28H2,1-6H3
InChIKeyPSQOMFSOLINACF-UHFFFAOYSA-N
XLogP6.82
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.68
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-tert-butyl-6-methoxy-5-octoxyquinolin-8-yl)pentane-1,4-diamine?
The IUPAC name of 4-N-(2-tert-butyl-6-methoxy-5-octoxyquinolin-8-yl)pentane-1,4-diamine (CID 171355104) is 4-N-(2-tert-butyl-6-methoxy-5-octoxyquinolin-8-yl)pentane-1,4-diamine.
What is the SMILES notation for 4-N-(2-tert-butyl-6-methoxy-5-octoxyquinolin-8-yl)pentane-1,4-diamine?
The canonical SMILES for 4-N-(2-tert-butyl-6-methoxy-5-octoxyquinolin-8-yl)pentane-1,4-diamine is CCCCCCCCOc1c(OC)cc(NC(C)CCCN)c2nc(C(C)(C)C)ccc12.
What is the InChIKey of 4-N-(2-tert-butyl-6-methoxy-5-octoxyquinolin-8-yl)pentane-1,4-diamine?
The InChIKey is PSQOMFSOLINACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O2/c1-7-8-9-10-11-12-18-32-26-21-15-16-24(27(3,4)5)30-25(21)22(19-23(26)31-6)29-20(2)14-13-17-28/h15-16,19-20,29H,7-14,17-18,28H2,1-6H3.
What are the key properties of 4-N-(2-tert-butyl-6-methoxy-5-octoxyquinolin-8-yl)pentane-1,4-diamine?
4-N-(2-tert-butyl-6-methoxy-5-octoxyquinolin-8-yl)pentane-1,4-diamine has a molecular weight of 443.68 g/mol, XLogP of 6.82, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-tert-butyl-6-methoxy-5-octoxyquinolin-8-yl)pentane-1,4-diamine is sourced from PubChem (CID 171355104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).