4-[[6'-(4-aminobutoxy)-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl]oxy]butan-1-amine

C31H46N2O4 — CID 70606153

IUPAC4-[[6'-(4-aminobutoxy)-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl]oxy]butan-1-amine
SMILESCc1cc2c(cc1OCCCCN)C(C)(C)CC1(CC(C)(C)c3cc(OCCCCN)c(C)cc3O1)O2
InChIInChI=1S/C31H46N2O4/c1-21-15-27-23(17-25(21)34-13-9-7-11-32)29(3,4)19-31(36-27)20-30(5,6)24-18-26(35-14-10-8-12-33)22(2)16-28(24)37-31/h15-18H,7-14,19-20,32-33H2,1-6H3
InChIKeyCQLQXNZBNJJBIP-UHFFFAOYSA-N
MW510.72 g/mol
LogP6.06
Rot. Bonds10

About 4-[[6'-(4-aminobutoxy)-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl]oxy]butan-1-amine

4-[[6'-(4-aminobutoxy)-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl]oxy]butan-1-amine (PubChem CID 70606153) has the molecular formula C31H46N2O4 and a molecular weight of 510.72 g/mol. Its IUPAC name is 4-[[6'-(4-aminobutoxy)-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl]oxy]butan-1-amine.

Molecular Properties

Compound Name4-[[6'-(4-aminobutoxy)-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl]oxy]butan-1-amine
PubChem CID70606153
Molecular FormulaC31H46N2O4
Molecular Weight510.72 g/mol
Exact Mass510.35
IUPAC Name4-[[6'-(4-aminobutoxy)-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl]oxy]butan-1-amine
SMILESCc1cc2c(cc1OCCCCN)C(C)(C)CC1(CC(C)(C)c3cc(OCCCCN)c(C)cc3O1)O2
InChIInChI=1S/C31H46N2O4/c1-21-15-27-23(17-25(21)34-13-9-7-11-32)29(3,4)19-31(36-27)20-30(5,6)24-18-26(35-14-10-8-12-33)22(2)16-28(24)37-31/h15-18H,7-14,19-20,32-33H2,1-6H3
InChIKeyCQLQXNZBNJJBIP-UHFFFAOYSA-N
XLogP6.06
TPSA88.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[[6'-(4-aminobutoxy)-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl]oxy]butan-1-amine?
The IUPAC name of 4-[[6'-(4-aminobutoxy)-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl]oxy]butan-1-amine (CID 70606153) is 4-[[6'-(4-aminobutoxy)-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl]oxy]butan-1-amine.
What is the SMILES notation for 4-[[6'-(4-aminobutoxy)-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl]oxy]butan-1-amine?
The canonical SMILES for 4-[[6'-(4-aminobutoxy)-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl]oxy]butan-1-amine is Cc1cc2c(cc1OCCCCN)C(C)(C)CC1(CC(C)(C)c3cc(OCCCCN)c(C)cc3O1)O2.
What is the InChIKey of 4-[[6'-(4-aminobutoxy)-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl]oxy]butan-1-amine?
The InChIKey is CQLQXNZBNJJBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O4/c1-21-15-27-23(17-25(21)34-13-9-7-11-32)29(3,4)19-31(36-27)20-30(5,6)24-18-26(35-14-10-8-12-33)22(2)16-28(24)37-31/h15-18H,7-14,19-20,32-33H2,1-6H3.
What are the key properties of 4-[[6'-(4-aminobutoxy)-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl]oxy]butan-1-amine?
4-[[6'-(4-aminobutoxy)-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl]oxy]butan-1-amine has a molecular weight of 510.72 g/mol, XLogP of 6.06, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6'-(4-aminobutoxy)-4,4,4',4',7,7'-hexamethyl-2,2'-spirobi[3H-chromene]-6-yl]oxy]butan-1-amine is sourced from PubChem (CID 70606153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).