4-chloro-3-[(spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylamino)methyl]phenol

C19H20ClNO2 — CID 139016310

IUPAC4-chloro-3-[(spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylamino)methyl]phenol
SMILESOc1ccc(Cl)c(CNC2CC3(CCC3)Oc3ccccc32)c1
InChIInChI=1S/C19H20ClNO2/c20-16-7-6-14(22)10-13(16)12-21-17-11-19(8-3-9-19)23-18-5-2-1-4-15(17)18/h1-2,4-7,10,17,21-22H,3,8-9,11-12H2
InChIKeyUXFAJUAZIJFPNW-UHFFFAOYSA-N
MW329.83 g/mol
LogP4.58
Rot. Bonds3

About 4-chloro-3-[(spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylamino)methyl]phenol

4-chloro-3-[(spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylamino)methyl]phenol (PubChem CID 139016310) has the molecular formula C19H20ClNO2 and a molecular weight of 329.83 g/mol. Its IUPAC name is 4-chloro-3-[(spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylamino)methyl]phenol.

Molecular Properties

Compound Name4-chloro-3-[(spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylamino)methyl]phenol
PubChem CID139016310
Molecular FormulaC19H20ClNO2
Molecular Weight329.83 g/mol
Exact Mass329.12
IUPAC Name4-chloro-3-[(spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylamino)methyl]phenol
SMILESOc1ccc(Cl)c(CNC2CC3(CCC3)Oc3ccccc32)c1
InChIInChI=1S/C19H20ClNO2/c20-16-7-6-14(22)10-13(16)12-21-17-11-19(8-3-9-19)23-18-5-2-1-4-15(17)18/h1-2,4-7,10,17,21-22H,3,8-9,11-12H2
InChIKeyUXFAJUAZIJFPNW-UHFFFAOYSA-N
XLogP4.58
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylamino)methyl]phenol?
The IUPAC name of 4-chloro-3-[(spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylamino)methyl]phenol (CID 139016310) is 4-chloro-3-[(spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylamino)methyl]phenol.
What is the SMILES notation for 4-chloro-3-[(spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylamino)methyl]phenol?
The canonical SMILES for 4-chloro-3-[(spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylamino)methyl]phenol is Oc1ccc(Cl)c(CNC2CC3(CCC3)Oc3ccccc32)c1.
What is the InChIKey of 4-chloro-3-[(spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylamino)methyl]phenol?
The InChIKey is UXFAJUAZIJFPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO2/c20-16-7-6-14(22)10-13(16)12-21-17-11-19(8-3-9-19)23-18-5-2-1-4-15(17)18/h1-2,4-7,10,17,21-22H,3,8-9,11-12H2.
What are the key properties of 4-chloro-3-[(spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylamino)methyl]phenol?
4-chloro-3-[(spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylamino)methyl]phenol has a molecular weight of 329.83 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylamino)methyl]phenol is sourced from PubChem (CID 139016310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).