4-[5-(1-aminopropyl)oxan-2-yl]-2,6-ditert-butylphenol

C22H37NO2 — CID 130317136

IUPAC4-[5-(1-aminopropyl)oxan-2-yl]-2,6-ditert-butylphenol
SMILESCCC(N)C1CCC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)OC1
InChIInChI=1S/C22H37NO2/c1-8-18(23)14-9-10-19(25-13-14)15-11-16(21(2,3)4)20(24)17(12-15)22(5,6)7/h11-12,14,18-19,24H,8-10,13,23H2,1-7H3
InChIKeyOEFOGMGDURPJEI-UHFFFAOYSA-N
MW347.54 g/mol
LogP5.19
Rot. Bonds3

About 4-[5-(1-aminopropyl)oxan-2-yl]-2,6-ditert-butylphenol

4-[5-(1-aminopropyl)oxan-2-yl]-2,6-ditert-butylphenol (PubChem CID 130317136) has the molecular formula C22H37NO2 and a molecular weight of 347.54 g/mol. Its IUPAC name is 4-[5-(1-aminopropyl)oxan-2-yl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[5-(1-aminopropyl)oxan-2-yl]-2,6-ditert-butylphenol
PubChem CID130317136
Molecular FormulaC22H37NO2
Molecular Weight347.54 g/mol
Exact Mass347.28
IUPAC Name4-[5-(1-aminopropyl)oxan-2-yl]-2,6-ditert-butylphenol
SMILESCCC(N)C1CCC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)OC1
InChIInChI=1S/C22H37NO2/c1-8-18(23)14-9-10-19(25-13-14)15-11-16(21(2,3)4)20(24)17(12-15)22(5,6)7/h11-12,14,18-19,24H,8-10,13,23H2,1-7H3
InChIKeyOEFOGMGDURPJEI-UHFFFAOYSA-N
XLogP5.19
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.54
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[5-(1-aminopropyl)oxan-2-yl]-2,6-ditert-butylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]oxan-3-yl]propan-1-amine
CID 130203622
2,6-ditert-butyl-4-[5-(cyclopropylmethyl)-1,3-dioxan-2-yl]phenol
CID 171758185
4-[(1R)-1-amino-2-cyclopropylethyl]-2,6-ditert-butylphenol;hydrochloride
CID 171197816
4-[(1R)-1-aminopropyl]-2,6-ditert-butylphenol;hydrochloride
CID 171197802
4-[(R)-amino(cyclopentyl)methyl]-2,6-ditert-butylphenol
CID 171197827
2-[(R)-amino(cyclopropyl)methyl]-4,6-ditert-butylphenol;hydrochloride
CID 171201914
4-[(S)-amino(cyclohexyl)methyl]-2,6-ditert-butylphenol;hydrochloride
CID 171217339
2,6-ditert-butyl-4-(9H-xanthen-9-yl)phenol
CID 139095938
4-[(2S)-azetidin-2-yl]-2,6-ditert-butylphenol
CID 171196611
2-tert-butyl-6-[5-[3-tert-butyl-5-(5-ethyl-1,3-dioxan-2-yl)-2-hydroxyphenyl]-2,5-dimethylhexan-2-yl]-4-(5-methyl-1,3-dioxan-2-yl)phenol
CID 123214263
4-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,6-ditert-butylphenol;hydrochloride
CID 171160610
2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)-(oxiran-2-yl)methoxy]-(oxiran-2-yl)methyl]phenol
CID 139646322

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-aminopropyl)oxan-2-yl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[5-(1-aminopropyl)oxan-2-yl]-2,6-ditert-butylphenol (CID 130317136) is 4-[5-(1-aminopropyl)oxan-2-yl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[5-(1-aminopropyl)oxan-2-yl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[5-(1-aminopropyl)oxan-2-yl]-2,6-ditert-butylphenol is CCC(N)C1CCC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)OC1.
What is the InChIKey of 4-[5-(1-aminopropyl)oxan-2-yl]-2,6-ditert-butylphenol?
The InChIKey is OEFOGMGDURPJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO2/c1-8-18(23)14-9-10-19(25-13-14)15-11-16(21(2,3)4)20(24)17(12-15)22(5,6)7/h11-12,14,18-19,24H,8-10,13,23H2,1-7H3.
What are the key properties of 4-[5-(1-aminopropyl)oxan-2-yl]-2,6-ditert-butylphenol?
4-[5-(1-aminopropyl)oxan-2-yl]-2,6-ditert-butylphenol has a molecular weight of 347.54 g/mol, XLogP of 5.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-aminopropyl)oxan-2-yl]-2,6-ditert-butylphenol is sourced from PubChem (CID 130317136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).