1-[2-hydroxy-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-1-yl]-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-ol

C38H36N2O2 — CID 101363533

IUPAC1-[2-hydroxy-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-1-yl]-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-ol
SMILESC[C@@H](NCc1cc2ccccc2c(-c2c(O)c(CN[C@H](C)c3ccccc3)cc3ccccc23)c1O)c1ccccc1
InChIInChI=1S/C38H36N2O2/c1-25(27-13-5-3-6-14-27)39-23-31-21-29-17-9-11-19-33(29)35(37(31)41)36-34-20-12-10-18-30(34)22-32(38(36)42)24-40-26(2)28-15-7-4-8-16-28/h3-22,25-26,39-42H,23-24H2,1-2H3/t25-,26-/m1/s1
InChIKeyDSZYDORIUAXCBZ-CLJLJLNGSA-N
MW552.72 g/mol
LogP8.77
Rot. Bonds9

About 1-[2-hydroxy-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-1-yl]-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-ol

1-[2-hydroxy-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-1-yl]-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-ol (PubChem CID 101363533) has the molecular formula C38H36N2O2 and a molecular weight of 552.72 g/mol. Its IUPAC name is 1-[2-hydroxy-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-1-yl]-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[2-hydroxy-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-1-yl]-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-ol
PubChem CID101363533
Molecular FormulaC38H36N2O2
Molecular Weight552.72 g/mol
Exact Mass552.28
IUPAC Name1-[2-hydroxy-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-1-yl]-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-ol
SMILESC[C@@H](NCc1cc2ccccc2c(-c2c(O)c(CN[C@H](C)c3ccccc3)cc3ccccc23)c1O)c1ccccc1
InChIInChI=1S/C38H36N2O2/c1-25(27-13-5-3-6-14-27)39-23-31-21-29-17-9-11-19-33(29)35(37(31)41)36-34-20-12-10-18-30(34)22-32(38(36)42)24-40-26(2)28-15-7-4-8-16-28/h3-22,25-26,39-42H,23-24H2,1-2H3/t25-,26-/m1/s1
InChIKeyDSZYDORIUAXCBZ-CLJLJLNGSA-N
XLogP8.77
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 58.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-2-[2-[[[(1S)-1-phenylethyl]amino]methyl]naphthalen-1-yl]phenol
CID 11257527
2-[(1-phenylethylamino)methyl]phenol
CID 3669487
1-[2-hydroxy-3-[[methyl-[(1S)-1-phenylethyl]amino]methyl]naphthalen-1-yl]-3-[[methyl-[(1S)-1-phenylethyl]amino]methyl]naphthalen-2-ol
CID 24763745
4-[[[(1R)-1-phenylethyl]amino]methyl]-2-[[[(1S)-1-phenylethyl]amino]methyl]phenol
CID 71178152
2-[(1-naphthalen-2-ylethylamino)methyl]phenol
CID 115602905
(1R)-1-(4-bromophenyl)-N-(naphthalen-1-ylmethyl)ethanamine
CID 81357004
N-[(2-chlorophenyl)methyl]-1-phenylethanamine
CID 2757411
N-[(2,5-dimethylphenyl)methyl]-1-phenylethanamine
CID 60684201
(1R)-N-(isoquinolin-5-ylmethyl)-1-phenylethanamine
CID 81351365
N-(isoquinolin-5-ylmethyl)-1-phenylethanamine
CID 62823520
2-ethoxy-6-[(1-phenylethylamino)methyl]phenol
CID 43189900
2,6-dimethoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenol
CID 7154257

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-1-yl]-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-ol?
The IUPAC name of 1-[2-hydroxy-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-1-yl]-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-ol (CID 101363533) is 1-[2-hydroxy-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-1-yl]-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-ol.
What is the SMILES notation for 1-[2-hydroxy-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-1-yl]-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-ol?
The canonical SMILES for 1-[2-hydroxy-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-1-yl]-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-ol is C[C@@H](NCc1cc2ccccc2c(-c2c(O)c(CN[C@H](C)c3ccccc3)cc3ccccc23)c1O)c1ccccc1.
What is the InChIKey of 1-[2-hydroxy-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-1-yl]-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-ol?
The InChIKey is DSZYDORIUAXCBZ-CLJLJLNGSA-N. The full InChI is InChI=1S/C38H36N2O2/c1-25(27-13-5-3-6-14-27)39-23-31-21-29-17-9-11-19-33(29)35(37(31)41)36-34-20-12-10-18-30(34)22-32(38(36)42)24-40-26(2)28-15-7-4-8-16-28/h3-22,25-26,39-42H,23-24H2,1-2H3/t25-,26-/m1/s1.
What are the key properties of 1-[2-hydroxy-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-1-yl]-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-ol?
1-[2-hydroxy-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-1-yl]-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-ol has a molecular weight of 552.72 g/mol, XLogP of 8.77, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-1-yl]-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-ol is sourced from PubChem (CID 101363533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).