4-(butoxymethyl)-2-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]phenol

C26H39NO2 — CID 70182376

IUPAC4-(butoxymethyl)-2-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]phenol
SMILESCCCCOCc1ccc(O)c(C(CC)c2cccc(N(C(C)C)C(C)C)c2)c1
InChIInChI=1S/C26H39NO2/c1-7-9-15-29-18-21-13-14-26(28)25(16-21)24(8-2)22-11-10-12-23(17-22)27(19(3)4)20(5)6/h10-14,16-17,19-20,24,28H,7-9,15,18H2,1-6H3
InChIKeyDMPLBEGKHMIEHY-UHFFFAOYSA-N
MW397.60 g/mol
LogP6.87
Rot. Bonds11

About 4-(butoxymethyl)-2-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]phenol

4-(butoxymethyl)-2-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]phenol (PubChem CID 70182376) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is 4-(butoxymethyl)-2-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]phenol.

Molecular Properties

Compound Name4-(butoxymethyl)-2-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]phenol
PubChem CID70182376
Molecular FormulaC26H39NO2
Molecular Weight397.60 g/mol
Exact Mass397.30
IUPAC Name4-(butoxymethyl)-2-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]phenol
SMILESCCCCOCc1ccc(O)c(C(CC)c2cccc(N(C(C)C)C(C)C)c2)c1
InChIInChI=1S/C26H39NO2/c1-7-9-15-29-18-21-13-14-26(28)25(16-21)24(8-2)22-11-10-12-23(17-22)27(19(3)4)20(5)6/h10-14,16-17,19-20,24,28H,7-9,15,18H2,1-6H3
InChIKeyDMPLBEGKHMIEHY-UHFFFAOYSA-N
XLogP6.87
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(1R)-2-[2-[4-[2-[3-[(1R)-1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-hydroxyphenyl]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
CID 87628187
[3-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-pent-4-enoyloxyphenyl]methyl pent-4-enoate
CID 70182364
[2-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-(hydroxymethyl)phenyl] naphthalene-1-carboxylate
CID 69133094
4-(butoxymethyl)-2-methoxyphenol;hydrochloride
CID 175330129
4-(2-butoxyethoxymethyl)-2-methoxyphenol
CID 139805513
4-(butoxymethyl)-2-methoxyphenol;ethanol
CID 66730782
lithium;butoxymethylbenzene;hydride
CID 175482454
[3-(butoxymethyl)phenyl]-(2,4-dimethoxyphenyl)methanol
CID 140923039
2-methoxy-4-(tetradecoxymethyl)phenol
CID 15468909
2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(propan-2-yloxymethyl)phenol
CID 22735213
2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-ethylphenol
CID 22677023
butoxymethylbenzene;ethane
CID 145341806

Frequently Asked Questions

What is the IUPAC name of 4-(butoxymethyl)-2-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]phenol?
The IUPAC name of 4-(butoxymethyl)-2-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]phenol (CID 70182376) is 4-(butoxymethyl)-2-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]phenol.
What is the SMILES notation for 4-(butoxymethyl)-2-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]phenol?
The canonical SMILES for 4-(butoxymethyl)-2-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]phenol is CCCCOCc1ccc(O)c(C(CC)c2cccc(N(C(C)C)C(C)C)c2)c1.
What is the InChIKey of 4-(butoxymethyl)-2-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]phenol?
The InChIKey is DMPLBEGKHMIEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO2/c1-7-9-15-29-18-21-13-14-26(28)25(16-21)24(8-2)22-11-10-12-23(17-22)27(19(3)4)20(5)6/h10-14,16-17,19-20,24,28H,7-9,15,18H2,1-6H3.
What are the key properties of 4-(butoxymethyl)-2-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]phenol?
4-(butoxymethyl)-2-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]phenol has a molecular weight of 397.60 g/mol, XLogP of 6.87, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butoxymethyl)-2-[1-[3-[di(propan-2-yl)amino]phenyl]propyl]phenol is sourced from PubChem (CID 70182376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).