4-[bis(2-hydroxytridecyl)amino]phenol

C32H59NO3 — CID 162495079

IUPAC4-[bis(2-hydroxytridecyl)amino]phenol
SMILESCCCCCCCCCCCC(O)CN(CC(O)CCCCCCCCCCC)c1ccc(O)cc1
InChIInChI=1S/C32H59NO3/c1-3-5-7-9-11-13-15-17-19-21-31(35)27-33(29-23-25-30(34)26-24-29)28-32(36)22-20-18-16-14-12-10-8-6-4-2/h23-26,31-32,34-36H,3-22,27-28H2,1-2H3
InChIKeyKOJAASBPGNNDIR-UHFFFAOYSA-N
MW505.83 g/mol
LogP8.76
Rot. Bonds25

About 4-[bis(2-hydroxytridecyl)amino]phenol

4-[bis(2-hydroxytridecyl)amino]phenol (PubChem CID 162495079) has the molecular formula C32H59NO3 and a molecular weight of 505.83 g/mol. Its IUPAC name is 4-[bis(2-hydroxytridecyl)amino]phenol.

Molecular Properties

Compound Name4-[bis(2-hydroxytridecyl)amino]phenol
PubChem CID162495079
Molecular FormulaC32H59NO3
Molecular Weight505.83 g/mol
Exact Mass505.45
IUPAC Name4-[bis(2-hydroxytridecyl)amino]phenol
SMILESCCCCCCCCCCCC(O)CN(CC(O)CCCCCCCCCCC)c1ccc(O)cc1
InChIInChI=1S/C32H59NO3/c1-3-5-7-9-11-13-15-17-19-21-31(35)27-33(29-23-25-30(34)26-24-29)28-32(36)22-20-18-16-14-12-10-8-6-4-2/h23-26,31-32,34-36H,3-22,27-28H2,1-2H3
InChIKeyKOJAASBPGNNDIR-UHFFFAOYSA-N
XLogP8.76
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.83
LogP ≤ 58.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[nonyl(pentyl)amino]phenol
CID 174874757
1-[2-hydroxyhexadecyl(methyl)amino]hexadecan-2-ol
CID 139658623
4-(1-hydroxytridecyl)phenol
CID 57120972
4-(2-hydroxynonadecylamino)phenol
CID 162495059
4-hexadecan-7-ylphenol
CID 71320883
(7R)-hexatriacontan-7-ol
CID 88529159
nonacosane-7,20-diol
CID 174949468
tetracosan-6-ol
CID 154265400
icosan-9-ol
CID 11983377
tetratetracontan-22-ol
CID 91434437
icosan-6-ol
CID 19931277
hexatriacontan-17-ol
CID 3020851

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-hydroxytridecyl)amino]phenol?
The IUPAC name of 4-[bis(2-hydroxytridecyl)amino]phenol (CID 162495079) is 4-[bis(2-hydroxytridecyl)amino]phenol.
What is the SMILES notation for 4-[bis(2-hydroxytridecyl)amino]phenol?
The canonical SMILES for 4-[bis(2-hydroxytridecyl)amino]phenol is CCCCCCCCCCCC(O)CN(CC(O)CCCCCCCCCCC)c1ccc(O)cc1.
What is the InChIKey of 4-[bis(2-hydroxytridecyl)amino]phenol?
The InChIKey is KOJAASBPGNNDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H59NO3/c1-3-5-7-9-11-13-15-17-19-21-31(35)27-33(29-23-25-30(34)26-24-29)28-32(36)22-20-18-16-14-12-10-8-6-4-2/h23-26,31-32,34-36H,3-22,27-28H2,1-2H3.
What are the key properties of 4-[bis(2-hydroxytridecyl)amino]phenol?
4-[bis(2-hydroxytridecyl)amino]phenol has a molecular weight of 505.83 g/mol, XLogP of 8.76, 25 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-hydroxytridecyl)amino]phenol is sourced from PubChem (CID 162495079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).