2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine

C36H58NO3P — CID 23414664

IUPAC2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine
SMILESCC1c2cc(C(C)(C)C)cc(C(C)(C)C)c2OP(OCCNC(C)(C)C)Oc2c1cc(C(C)(C)C)cc2C(C)(C)C
InChIInChI=1S/C36H58NO3P/c1-23-26-19-24(32(2,3)4)21-28(34(8,9)10)30(26)39-41(38-18-17-37-36(14,15)16)40-31-27(23)20-25(33(5,6)7)22-29(31)35(11,12)13/h19-23,37H,17-18H2,1-16H3
InChIKeyXZNWEVYJNDPYGL-UHFFFAOYSA-N
MW583.84 g/mol
LogP10.43
Rot. Bonds4

About 2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine

2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine (PubChem CID 23414664) has the molecular formula C36H58NO3P and a molecular weight of 583.84 g/mol. Its IUPAC name is 2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine
PubChem CID23414664
Molecular FormulaC36H58NO3P
Molecular Weight583.84 g/mol
Exact Mass583.42
IUPAC Name2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine
SMILESCC1c2cc(C(C)(C)C)cc(C(C)(C)C)c2OP(OCCNC(C)(C)C)Oc2c1cc(C(C)(C)C)cc2C(C)(C)C
InChIInChI=1S/C36H58NO3P/c1-23-26-19-24(32(2,3)4)21-28(34(8,9)10)30(26)39-41(38-18-17-37-36(14,15)16)40-31-27(23)20-25(33(5,6)7)22-29(31)35(11,12)13/h19-23,37H,17-18H2,1-16H3
InChIKeyXZNWEVYJNDPYGL-UHFFFAOYSA-N
XLogP10.43
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.84
LogP ≤ 510.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine (CID 23414664) is 2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine is CC1c2cc(C(C)(C)C)cc(C(C)(C)C)c2OP(OCCNC(C)(C)C)Oc2c1cc(C(C)(C)C)cc2C(C)(C)C.
What is the InChIKey of 2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine?
The InChIKey is XZNWEVYJNDPYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58NO3P/c1-23-26-19-24(32(2,3)4)21-28(34(8,9)10)30(26)39-41(38-18-17-37-36(14,15)16)40-31-27(23)20-25(33(5,6)7)22-29(31)35(11,12)13/h19-23,37H,17-18H2,1-16H3.
What are the key properties of 2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine?
2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine has a molecular weight of 583.84 g/mol, XLogP of 10.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[(1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethyl]propan-2-amine is sourced from PubChem (CID 23414664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).