4-[(1-hydroxypropylamino)methyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol

C26H47NO2 — CID 57001664

IUPAC4-[(1-hydroxypropylamino)methyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol
SMILESCCC(O)NCc1cc(C(C)(C)CC(C)(C)C)c(O)c(C(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C26H47NO2/c1-12-21(28)27-15-18-13-19(25(8,9)16-23(2,3)4)22(29)20(14-18)26(10,11)17-24(5,6)7/h13-14,21,27-29H,12,15-17H2,1-11H3
InChIKeyLQADGVXBPFQQBG-UHFFFAOYSA-N
MW405.67 g/mol
LogP6.64
Rot. Bonds8

About 4-[(1-hydroxypropylamino)methyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol

4-[(1-hydroxypropylamino)methyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 57001664) has the molecular formula C26H47NO2 and a molecular weight of 405.67 g/mol. Its IUPAC name is 4-[(1-hydroxypropylamino)methyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name4-[(1-hydroxypropylamino)methyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID57001664
Molecular FormulaC26H47NO2
Molecular Weight405.67 g/mol
Exact Mass405.36
IUPAC Name4-[(1-hydroxypropylamino)methyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol
SMILESCCC(O)NCc1cc(C(C)(C)CC(C)(C)C)c(O)c(C(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C26H47NO2/c1-12-21(28)27-15-18-13-19(25(8,9)16-23(2,3)4)22(29)20(14-18)26(10,11)17-24(5,6)7/h13-14,21,27-29H,12,15-17H2,1-11H3
InChIKeyLQADGVXBPFQQBG-UHFFFAOYSA-N
XLogP6.64
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.67
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[1-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol
CID 22769774
2-ethyl-4-(3-hydroxypropyl)-6-(2,4,4-trimethylpentan-2-yl)phenol
CID 22734661
4-[3-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]propyl]-2,6-bis(2-methylbutan-2-yl)phenol
CID 54117859
2-[2-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]sulfanyl-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol
CID 87580532
1-[(3-fluorophenyl)methylamino]propan-1-ol
CID 90777297
4-(3-hydroxypropyl)-2-(2,4,4-trimethylpentan-2-yl)phenol
CID 22734658
4-[2-[3-[2-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol
CID 139762053
2,6-ditert-butyl-4-(3-hydroxypentyl)phenol
CID 21395972
2,6-ditert-butyl-4-[(2,2-difluoroethylamino)methyl]phenol
CID 115406049
4-methyl-5-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diol
CID 156787448
4,5-dimethyl-2-(2,4,4-trimethylpentan-2-yl)phenol
CID 154203171
ethyl 2-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]prop-2-enoate
CID 22769815

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxypropylamino)methyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 4-[(1-hydroxypropylamino)methyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol (CID 57001664) is 4-[(1-hydroxypropylamino)methyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 4-[(1-hydroxypropylamino)methyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 4-[(1-hydroxypropylamino)methyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol is CCC(O)NCc1cc(C(C)(C)CC(C)(C)C)c(O)c(C(C)(C)CC(C)(C)C)c1.
What is the InChIKey of 4-[(1-hydroxypropylamino)methyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is LQADGVXBPFQQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO2/c1-12-21(28)27-15-18-13-19(25(8,9)16-23(2,3)4)22(29)20(14-18)26(10,11)17-24(5,6)7/h13-14,21,27-29H,12,15-17H2,1-11H3.
What are the key properties of 4-[(1-hydroxypropylamino)methyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol?
4-[(1-hydroxypropylamino)methyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 405.67 g/mol, XLogP of 6.64, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxypropylamino)methyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 57001664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).