2-(1,3-benzoxazol-2-yl)-5-(dihexylamino)phenol

C25H34N2O2 — CID 142724824

IUPAC2-(1,3-benzoxazol-2-yl)-5-(dihexylamino)phenol
SMILESCCCCCCN(CCCCCC)c1ccc(-c2nc3ccccc3o2)c(O)c1
InChIInChI=1S/C25H34N2O2/c1-3-5-7-11-17-27(18-12-8-6-4-2)20-15-16-21(23(28)19-20)25-26-22-13-9-10-14-24(22)29-25/h9-10,13-16,19,28H,3-8,11-12,17-18H2,1-2H3
InChIKeyDHRHIDGLNDGDIB-UHFFFAOYSA-N
MW394.56 g/mol
LogP7.17
Rot. Bonds12

About 2-(1,3-benzoxazol-2-yl)-5-(dihexylamino)phenol

2-(1,3-benzoxazol-2-yl)-5-(dihexylamino)phenol (PubChem CID 142724824) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-5-(dihexylamino)phenol.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-5-(dihexylamino)phenol
PubChem CID142724824
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Name2-(1,3-benzoxazol-2-yl)-5-(dihexylamino)phenol
SMILESCCCCCCN(CCCCCC)c1ccc(-c2nc3ccccc3o2)c(O)c1
InChIInChI=1S/C25H34N2O2/c1-3-5-7-11-17-27(18-12-8-6-4-2)20-15-16-21(23(28)19-20)25-26-22-13-9-10-14-24(22)29-25/h9-10,13-16,19,28H,3-8,11-12,17-18H2,1-2H3
InChIKeyDHRHIDGLNDGDIB-UHFFFAOYSA-N
XLogP7.17
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2-(1,3-benzoxazol-2-yl)phenol);ytterbium
CID 157356181
bis(2-(1,3-benzoxazol-2-yl)phenol);oxovanadium
CID 162253412
4-[nonyl(pentyl)amino]phenol
CID 174874757
4-(1,3-benzoxazol-2-yl)-3-hydroxybenzonitrile
CID 165357068
bis(3-(1,3-benzoxazol-2-yl)naphthalen-2-ol);zinc
CID 153426801
6-(dioctylamino)-3H-2-benzofuran-1-one
CID 56614723
3-(dioctylamino)phenol
CID 15734569
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
2-[4-(dibutylamino)phenyl]-5-(5-nitro-1,3-benzoxazol-2-yl)-1-benzofuran-6-ol
CID 177419500
2-[5-[1,3-benzoxazol-2-yl(heptyl)amino]pentylsulfanyl]benzoic acid
CID 143267998
2-[[3-(1,3-benzoxazol-2-yl)-2-oxochromen-7-yl]-(2-prop-2-enoyloxyethyl)amino]ethyl prop-2-enoate
CID 171502624
acridine;heptane
CID 158562494

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-5-(dihexylamino)phenol?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-5-(dihexylamino)phenol (CID 142724824) is 2-(1,3-benzoxazol-2-yl)-5-(dihexylamino)phenol.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-5-(dihexylamino)phenol?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-5-(dihexylamino)phenol is CCCCCCN(CCCCCC)c1ccc(-c2nc3ccccc3o2)c(O)c1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-5-(dihexylamino)phenol?
The InChIKey is DHRHIDGLNDGDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-3-5-7-11-17-27(18-12-8-6-4-2)20-15-16-21(23(28)19-20)25-26-22-13-9-10-14-24(22)29-25/h9-10,13-16,19,28H,3-8,11-12,17-18H2,1-2H3.
What are the key properties of 2-(1,3-benzoxazol-2-yl)-5-(dihexylamino)phenol?
2-(1,3-benzoxazol-2-yl)-5-(dihexylamino)phenol has a molecular weight of 394.56 g/mol, XLogP of 7.17, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-5-(dihexylamino)phenol is sourced from PubChem (CID 142724824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).