7-[[bis(2-methylpropyl)amino]methyl]-3-phenyl-1,2-benzoxazol-6-ol

C22H28N2O2 — CID 136752928

IUPAC7-[[bis(2-methylpropyl)amino]methyl]-3-phenyl-1,2-benzoxazol-6-ol
SMILESCC(C)CN(Cc1c(O)ccc2c(-c3ccccc3)noc12)CC(C)C
InChIInChI=1S/C22H28N2O2/c1-15(2)12-24(13-16(3)4)14-19-20(25)11-10-18-21(23-26-22(18)19)17-8-6-5-7-9-17/h5-11,15-16,25H,12-14H2,1-4H3
InChIKeyXRHSFTXNPZVUFJ-UHFFFAOYSA-N
MW352.48 g/mol
LogP5.31
Rot. Bonds7

About 7-[[bis(2-methylpropyl)amino]methyl]-3-phenyl-1,2-benzoxazol-6-ol

7-[[bis(2-methylpropyl)amino]methyl]-3-phenyl-1,2-benzoxazol-6-ol (PubChem CID 136752928) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 7-[[bis(2-methylpropyl)amino]methyl]-3-phenyl-1,2-benzoxazol-6-ol.

Molecular Properties

Compound Name7-[[bis(2-methylpropyl)amino]methyl]-3-phenyl-1,2-benzoxazol-6-ol
PubChem CID136752928
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name7-[[bis(2-methylpropyl)amino]methyl]-3-phenyl-1,2-benzoxazol-6-ol
SMILESCC(C)CN(Cc1c(O)ccc2c(-c3ccccc3)noc12)CC(C)C
InChIInChI=1S/C22H28N2O2/c1-15(2)12-24(13-16(3)4)14-19-20(25)11-10-18-21(23-26-22(18)19)17-8-6-5-7-9-17/h5-11,15-16,25H,12-14H2,1-4H3
InChIKeyXRHSFTXNPZVUFJ-UHFFFAOYSA-N
XLogP5.31
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-phenylchromen-4-one;perchloric acid
CID 126476262
7-[[benzyl(methyl)amino]methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol
CID 136752970
3-phenyl-1,2-benzoxazol-7-ol
CID 105464793
(2R)-1-[2-methylpropyl-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]amino]-3-phenoxypropan-2-ol
CID 93179948
4-[[bis(2-methylpropyl)amino]methyl]-6-hydroxy-7-phenylchromen-2-one
CID 2006230
7-ethyl-3-phenyl-1,2-benzoxazole
CID 12562676
(2S)-3-methyl-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(2-methylpropyl)amino]butan-2-ol
CID 93219922
methanamine;methane;3-phenyl-1,2-benzoxazole
CID 175235324
acetic acid;ethane;3-phenyl-1,2-benzoxazole
CID 143217944
3,10-diphenylnaphtho[2,1-g][1,2]benzoxazole
CID 169078132
8-(diethylaminomethyl)-7-hydroxy-3-phenylchromen-4-one;hydrochloride
CID 24746917
2-[2-methylpropyl-[(3-phenyl-1,2-oxazol-5-yl)methyl]amino]acetic acid
CID 63065042

Frequently Asked Questions

What is the IUPAC name of 7-[[bis(2-methylpropyl)amino]methyl]-3-phenyl-1,2-benzoxazol-6-ol?
The IUPAC name of 7-[[bis(2-methylpropyl)amino]methyl]-3-phenyl-1,2-benzoxazol-6-ol (CID 136752928) is 7-[[bis(2-methylpropyl)amino]methyl]-3-phenyl-1,2-benzoxazol-6-ol.
What is the SMILES notation for 7-[[bis(2-methylpropyl)amino]methyl]-3-phenyl-1,2-benzoxazol-6-ol?
The canonical SMILES for 7-[[bis(2-methylpropyl)amino]methyl]-3-phenyl-1,2-benzoxazol-6-ol is CC(C)CN(Cc1c(O)ccc2c(-c3ccccc3)noc12)CC(C)C.
What is the InChIKey of 7-[[bis(2-methylpropyl)amino]methyl]-3-phenyl-1,2-benzoxazol-6-ol?
The InChIKey is XRHSFTXNPZVUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-15(2)12-24(13-16(3)4)14-19-20(25)11-10-18-21(23-26-22(18)19)17-8-6-5-7-9-17/h5-11,15-16,25H,12-14H2,1-4H3.
What are the key properties of 7-[[bis(2-methylpropyl)amino]methyl]-3-phenyl-1,2-benzoxazol-6-ol?
7-[[bis(2-methylpropyl)amino]methyl]-3-phenyl-1,2-benzoxazol-6-ol has a molecular weight of 352.48 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[bis(2-methylpropyl)amino]methyl]-3-phenyl-1,2-benzoxazol-6-ol is sourced from PubChem (CID 136752928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).