N,N'-bis[3-[(2,4-ditert-butyl-6-methoxyphenyl)methylamino]propyl]propane-1,3-diamine;methane;tetrahydrofluoride

C42H80F4N4O2 — CID 159400316

IUPACN,N'-bis[3-[(2,4-ditert-butyl-6-methoxyphenyl)methylamino]propyl]propane-1,3-diamine;methane;tetrahydrofluoride
SMILESC.COc1cc(C(C)(C)C)cc(C(C)(C)C)c1CNCCCNCCCNCCCNCc1c(OC)cc(C(C)(C)C)cc1C(C)(C)C.F.F.F.F
InChIInChI=1S/C41H72N4O2.CH4.4FH/c1-38(2,3)30-24-34(40(7,8)9)32(36(26-30)46-13)28-44-22-16-20-42-18-15-19-43-21-17-23-45-29-33-35(41(10,11)12)25-31(39(4,5)6)27-37(33)47-14;;;;;/h24-27,42-45H,15-23,28-29H2,1-14H3;1H4;4*1H
InChIKeyLNGHUPVGXMVDEF-UHFFFAOYSA-N
MW749.12 g/mol
LogP9.37
Rot. Bonds18

About N,N'-bis[3-[(2,4-ditert-butyl-6-methoxyphenyl)methylamino]propyl]propane-1,3-diamine;methane;tetrahydrofluoride

N,N'-bis[3-[(2,4-ditert-butyl-6-methoxyphenyl)methylamino]propyl]propane-1,3-diamine;methane;tetrahydrofluoride (PubChem CID 159400316) has the molecular formula C42H80F4N4O2 and a molecular weight of 749.12 g/mol. Its IUPAC name is N,N'-bis[3-[(2,4-ditert-butyl-6-methoxyphenyl)methylamino]propyl]propane-1,3-diamine;methane;tetrahydrofluoride.

Molecular Properties

Compound NameN,N'-bis[3-[(2,4-ditert-butyl-6-methoxyphenyl)methylamino]propyl]propane-1,3-diamine;methane;tetrahydrofluoride
PubChem CID159400316
Molecular FormulaC42H80F4N4O2
Molecular Weight749.12 g/mol
Exact Mass748.62
IUPAC NameN,N'-bis[3-[(2,4-ditert-butyl-6-methoxyphenyl)methylamino]propyl]propane-1,3-diamine;methane;tetrahydrofluoride
SMILESC.COc1cc(C(C)(C)C)cc(C(C)(C)C)c1CNCCCNCCCNCCCNCc1c(OC)cc(C(C)(C)C)cc1C(C)(C)C.F.F.F.F
InChIInChI=1S/C41H72N4O2.CH4.4FH/c1-38(2,3)30-24-34(40(7,8)9)32(36(26-30)46-13)28-44-22-16-20-42-18-15-19-43-21-17-23-45-29-33-35(41(10,11)12)25-31(39(4,5)6)27-37(33)47-14;;;;;/h24-27,42-45H,15-23,28-29H2,1-14H3;1H4;4*1H
InChIKeyLNGHUPVGXMVDEF-UHFFFAOYSA-N
XLogP9.37
TPSA66.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.12
LogP ≤ 59.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N,N'-bis[3-[(2,4-ditert-butyl-6-methoxyphenyl)methylamino]propyl]propane-1,3-diamine;methane;tetrahydrofluoride with MolForge

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Related Compounds

3-N-[(4,5-ditert-butyl-2-methoxyphenyl)methyl]-1-N-[3-[3-[(4,5-ditert-butyl-2-methoxyphenyl)methylamino]butylamino]propyl]butane-1,3-diamine
CID 58965203
3-[(3-tert-butyl-4-methoxyphenyl)methylamino]propane-1-thiol
CID 115224842
N-[(2,4,6-trimethoxyphenyl)methyl]pentan-1-amine
CID 43090921
N'-[(5-tert-butyl-2-methoxyphenyl)methyl]butane-1,4-diamine
CID 115201190
3,5-ditert-butyl-2-[(2-phenylethylamino)methyl]phenol
CID 10449874
5-tert-butyl-1,3-dimethoxy-2-methylbenzene
CID 59572485
4-[(4-methoxy-2,3,6-trimethylphenyl)methylamino]butan-1-ol
CID 115217636
1,5-ditert-butyl-2-[3-(2,4-ditert-butyl-6-methylphenyl)propyl]-3-methylbenzene
CID 174153590
N-methyl-N'-[(2,4,6-trimethoxyphenyl)methyl]ethane-1,2-diamine
CID 115195875
N,N'-bis[(1,3-dimethoxynaphthalen-2-yl)methyl]hexane-1,6-diamine
CID 44531768
N'-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195388
(2R)-2-[(4-tert-butyl-2,6-dimethoxyphenyl)methylamino]-3-hydroxy-2-methylpropanoic acid
CID 166890771

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[3-[(2,4-ditert-butyl-6-methoxyphenyl)methylamino]propyl]propane-1,3-diamine;methane;tetrahydrofluoride?
The IUPAC name of N,N'-bis[3-[(2,4-ditert-butyl-6-methoxyphenyl)methylamino]propyl]propane-1,3-diamine;methane;tetrahydrofluoride (CID 159400316) is N,N'-bis[3-[(2,4-ditert-butyl-6-methoxyphenyl)methylamino]propyl]propane-1,3-diamine;methane;tetrahydrofluoride.
What is the SMILES notation for N,N'-bis[3-[(2,4-ditert-butyl-6-methoxyphenyl)methylamino]propyl]propane-1,3-diamine;methane;tetrahydrofluoride?
The canonical SMILES for N,N'-bis[3-[(2,4-ditert-butyl-6-methoxyphenyl)methylamino]propyl]propane-1,3-diamine;methane;tetrahydrofluoride is C.COc1cc(C(C)(C)C)cc(C(C)(C)C)c1CNCCCNCCCNCCCNCc1c(OC)cc(C(C)(C)C)cc1C(C)(C)C.F.F.F.F.
What is the InChIKey of N,N'-bis[3-[(2,4-ditert-butyl-6-methoxyphenyl)methylamino]propyl]propane-1,3-diamine;methane;tetrahydrofluoride?
The InChIKey is LNGHUPVGXMVDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H72N4O2.CH4.4FH/c1-38(2,3)30-24-34(40(7,8)9)32(36(26-30)46-13)28-44-22-16-20-42-18-15-19-43-21-17-23-45-29-33-35(41(10,11)12)25-31(39(4,5)6)27-37(33)47-14;;;;;/h24-27,42-45H,15-23,28-29H2,1-14H3;1H4;4*1H.
What are the key properties of N,N'-bis[3-[(2,4-ditert-butyl-6-methoxyphenyl)methylamino]propyl]propane-1,3-diamine;methane;tetrahydrofluoride?
N,N'-bis[3-[(2,4-ditert-butyl-6-methoxyphenyl)methylamino]propyl]propane-1,3-diamine;methane;tetrahydrofluoride has a molecular weight of 749.12 g/mol, XLogP of 9.37, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3-[(2,4-ditert-butyl-6-methoxyphenyl)methylamino]propyl]propane-1,3-diamine;methane;tetrahydrofluoride is sourced from PubChem (CID 159400316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).