4-[5-[heptadecyl(hydroxymethyl)amino]pentoxymethylamino]phenol

C30H56N2O3 — CID 58904322

IUPAC4-[5-[heptadecyl(hydroxymethyl)amino]pentoxymethylamino]phenol
SMILESCCCCCCCCCCCCCCCCCN(CO)CCCCCOCNc1ccc(O)cc1
InChIInChI=1S/C30H56N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-24-32(28-33)25-18-16-19-26-35-27-31-29-20-22-30(34)23-21-29/h20-23,31,33-34H,2-19,24-28H2,1H3
InChIKeyUNZBTOWYCYULFB-UHFFFAOYSA-N
MW492.79 g/mol
LogP8.07
Rot. Bonds26

About 4-[5-[heptadecyl(hydroxymethyl)amino]pentoxymethylamino]phenol

4-[5-[heptadecyl(hydroxymethyl)amino]pentoxymethylamino]phenol (PubChem CID 58904322) has the molecular formula C30H56N2O3 and a molecular weight of 492.79 g/mol. Its IUPAC name is 4-[5-[heptadecyl(hydroxymethyl)amino]pentoxymethylamino]phenol.

Molecular Properties

Compound Name4-[5-[heptadecyl(hydroxymethyl)amino]pentoxymethylamino]phenol
PubChem CID58904322
Molecular FormulaC30H56N2O3
Molecular Weight492.79 g/mol
Exact Mass492.43
IUPAC Name4-[5-[heptadecyl(hydroxymethyl)amino]pentoxymethylamino]phenol
SMILESCCCCCCCCCCCCCCCCCN(CO)CCCCCOCNc1ccc(O)cc1
InChIInChI=1S/C30H56N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-24-32(28-33)25-18-16-19-26-35-27-31-29-20-22-30(34)23-21-29/h20-23,31,33-34H,2-19,24-28H2,1H3
InChIKeyUNZBTOWYCYULFB-UHFFFAOYSA-N
XLogP8.07
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.79
LogP ≤ 58.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxyphenyl)-3-(octadecoxymethyl)urea
CID 58971821
4-(ethoxymethylamino)phenol
CID 59809482
5-(dioctylamino)pentyl 4-hydroxybenzoate
CID 139714334
5-(diheptylamino)pentyl 4-hydroxybenzoate
CID 139714343
4-(hexoxymethyl)phenol
CID 14816980
dodecyl N-(4-hydroxyphenyl)carbamate
CID 139715223
decyl N-(4-hydroxyphenyl)carbamate
CID 139715215
(diheptylamino)methanol;hydrazine
CID 162096205
4-methyl-N-(2-octoxyethyl)aniline
CID 55196858
4-(4-tetradecoxyanilino)phenol
CID 174780996
[hexyl(hydroxymethyl)amino]methanol
CID 18004283
[dodecyl(hydroxymethyl)amino]methanol
CID 19019052

Frequently Asked Questions

What is the IUPAC name of 4-[5-[heptadecyl(hydroxymethyl)amino]pentoxymethylamino]phenol?
The IUPAC name of 4-[5-[heptadecyl(hydroxymethyl)amino]pentoxymethylamino]phenol (CID 58904322) is 4-[5-[heptadecyl(hydroxymethyl)amino]pentoxymethylamino]phenol.
What is the SMILES notation for 4-[5-[heptadecyl(hydroxymethyl)amino]pentoxymethylamino]phenol?
The canonical SMILES for 4-[5-[heptadecyl(hydroxymethyl)amino]pentoxymethylamino]phenol is CCCCCCCCCCCCCCCCCN(CO)CCCCCOCNc1ccc(O)cc1.
What is the InChIKey of 4-[5-[heptadecyl(hydroxymethyl)amino]pentoxymethylamino]phenol?
The InChIKey is UNZBTOWYCYULFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-24-32(28-33)25-18-16-19-26-35-27-31-29-20-22-30(34)23-21-29/h20-23,31,33-34H,2-19,24-28H2,1H3.
What are the key properties of 4-[5-[heptadecyl(hydroxymethyl)amino]pentoxymethylamino]phenol?
4-[5-[heptadecyl(hydroxymethyl)amino]pentoxymethylamino]phenol has a molecular weight of 492.79 g/mol, XLogP of 8.07, 26 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[heptadecyl(hydroxymethyl)amino]pentoxymethylamino]phenol is sourced from PubChem (CID 58904322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).