2-[[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-(furan-2-ylmethyl)amino]methyl]phenol

C22H24ClNO4 — CID 7872390

IUPAC2-[[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-(furan-2-ylmethyl)amino]methyl]phenol
SMILESOc1ccccc1CN(Cc1ccco1)C[C@@H](O)COCc1ccc(Cl)cc1
InChIInChI=1S/C22H24ClNO4/c23-19-9-7-17(8-10-19)15-27-16-20(25)13-24(14-21-5-3-11-28-21)12-18-4-1-2-6-22(18)26/h1-11,20,25-26H,12-16H2/t20-/m1/s1
InChIKeyCTVPWOGGAJWDEK-HXUWFJFHSA-N
MW401.89 g/mol
LogP4.22
Rot. Bonds10

About 2-[[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-(furan-2-ylmethyl)amino]methyl]phenol

2-[[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-(furan-2-ylmethyl)amino]methyl]phenol (PubChem CID 7872390) has the molecular formula C22H24ClNO4 and a molecular weight of 401.89 g/mol. Its IUPAC name is 2-[[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-(furan-2-ylmethyl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-(furan-2-ylmethyl)amino]methyl]phenol
PubChem CID7872390
Molecular FormulaC22H24ClNO4
Molecular Weight401.89 g/mol
Exact Mass401.14
IUPAC Name2-[[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-(furan-2-ylmethyl)amino]methyl]phenol
SMILESOc1ccccc1CN(Cc1ccco1)C[C@@H](O)COCc1ccc(Cl)cc1
InChIInChI=1S/C22H24ClNO4/c23-19-9-7-17(8-10-19)15-27-16-20(25)13-24(14-21-5-3-11-28-21)12-18-4-1-2-6-22(18)26/h1-11,20,25-26H,12-16H2/t20-/m1/s1
InChIKeyCTVPWOGGAJWDEK-HXUWFJFHSA-N
XLogP4.22
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-3-phenylmethoxypropan-2-ol
CID 93164886
1-(dibenzylamino)-3-(furan-2-ylmethoxy)propan-2-ol
CID 42682210
(2R)-1-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93164063
(2R)-1-[(2-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93164298
(2S)-1-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93161997
1-[benzyl(furan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 24713252
1-[benzyl(furan-2-ylmethyl)amino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 55346175
(2R)-1-[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93164559
1-[(3-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 46007950
(2R)-1-(furan-2-ylmethoxy)-3-[(2-methylphenyl)methyl-propylamino]propan-2-ol
CID 93162765
1-[1-(4-chlorophenyl)ethyl-methylamino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 110885671
2-[[[2-(4-fluorophenyl)-2-hydroxyethyl]-(furan-2-ylmethyl)amino]methyl]phenol
CID 111113377

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-(furan-2-ylmethyl)amino]methyl]phenol?
The IUPAC name of 2-[[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-(furan-2-ylmethyl)amino]methyl]phenol (CID 7872390) is 2-[[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-(furan-2-ylmethyl)amino]methyl]phenol.
What is the SMILES notation for 2-[[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-(furan-2-ylmethyl)amino]methyl]phenol?
The canonical SMILES for 2-[[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-(furan-2-ylmethyl)amino]methyl]phenol is Oc1ccccc1CN(Cc1ccco1)C[C@@H](O)COCc1ccc(Cl)cc1.
What is the InChIKey of 2-[[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-(furan-2-ylmethyl)amino]methyl]phenol?
The InChIKey is CTVPWOGGAJWDEK-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H24ClNO4/c23-19-9-7-17(8-10-19)15-27-16-20(25)13-24(14-21-5-3-11-28-21)12-18-4-1-2-6-22(18)26/h1-11,20,25-26H,12-16H2/t20-/m1/s1.
What are the key properties of 2-[[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-(furan-2-ylmethyl)amino]methyl]phenol?
2-[[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-(furan-2-ylmethyl)amino]methyl]phenol has a molecular weight of 401.89 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-(furan-2-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 7872390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).