1-[N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)anilino]butan-2-ol

C18H24N2O2 — CID 111109847

IUPAC1-[N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)anilino]butan-2-ol
SMILESCCC(O)CN(Cc1noc2c1CCCC2)c1ccccc1
InChIInChI=1S/C18H24N2O2/c1-2-15(21)12-20(14-8-4-3-5-9-14)13-17-16-10-6-7-11-18(16)22-19-17/h3-5,8-9,15,21H,2,6-7,10-13H2,1H3
InChIKeyZLIMWPYIEUDRSR-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.33
Rot. Bonds6

About 1-[N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)anilino]butan-2-ol

1-[N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)anilino]butan-2-ol (PubChem CID 111109847) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-[N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)anilino]butan-2-ol.

Molecular Properties

Compound Name1-[N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)anilino]butan-2-ol
PubChem CID111109847
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name1-[N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)anilino]butan-2-ol
SMILESCCC(O)CN(Cc1noc2c1CCCC2)c1ccccc1
InChIInChI=1S/C18H24N2O2/c1-2-15(21)12-20(14-8-4-3-5-9-14)13-17-16-10-6-7-11-18(16)22-19-17/h3-5,8-9,15,21H,2,6-7,10-13H2,1H3
InChIKeyZLIMWPYIEUDRSR-UHFFFAOYSA-N
XLogP3.33
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)anilino]butan-2-ol with MolForge

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Related Compounds

1-[N-(1,2-oxazol-3-ylmethyl)anilino]butan-2-ol
CID 111448240
1-[N-[(2-chloro-3-pyridinyl)methyl]anilino]butan-2-ol
CID 110924047
N-benzyl-1-cyclopropyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)ethanamine
CID 86901950
3-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 89006897
1-(N-butylanilino)butan-2-ol
CID 63102235
N-butyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)butan-1-amine
CID 86901941
N-methyl-N-phenyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 5079103
1-phenyl-2-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]ethanol
CID 86902039
1-[N-[(1-cyclopropyltetrazol-5-yl)methyl]anilino]butan-2-ol
CID 110919036
4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethanol
CID 23006254
N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopropanamine
CID 86901942
1-[N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]anilino]butan-2-ol
CID 111462724

Frequently Asked Questions

What is the IUPAC name of 1-[N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)anilino]butan-2-ol?
The IUPAC name of 1-[N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)anilino]butan-2-ol (CID 111109847) is 1-[N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)anilino]butan-2-ol.
What is the SMILES notation for 1-[N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)anilino]butan-2-ol?
The canonical SMILES for 1-[N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)anilino]butan-2-ol is CCC(O)CN(Cc1noc2c1CCCC2)c1ccccc1.
What is the InChIKey of 1-[N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)anilino]butan-2-ol?
The InChIKey is ZLIMWPYIEUDRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-2-15(21)12-20(14-8-4-3-5-9-14)13-17-16-10-6-7-11-18(16)22-19-17/h3-5,8-9,15,21H,2,6-7,10-13H2,1H3.
What are the key properties of 1-[N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)anilino]butan-2-ol?
1-[N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)anilino]butan-2-ol has a molecular weight of 300.40 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)anilino]butan-2-ol is sourced from PubChem (CID 111109847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).