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

C40H40N2O2 — CID 24763745

IUPAC1-[2-hydroxy-3-[[methyl-[(1S)-1-phenylethyl]amino]methyl]naphthalen-1-yl]-3-[[methyl-[(1S)-1-phenylethyl]amino]methyl]naphthalen-2-ol
SMILESC[C@@H](c1ccccc1)N(C)Cc1cc2ccccc2c(-c2c(O)c(CN(C)[C@@H](C)c3ccccc3)cc3ccccc23)c1O
InChIInChI=1S/C40H40N2O2/c1-27(29-15-7-5-8-16-29)41(3)25-33-23-31-19-11-13-21-35(31)37(39(33)43)38-36-22-14-12-20-32(36)24-34(40(38)44)26-42(4)28(2)30-17-9-6-10-18-30/h5-24,27-28,43-44H,25-26H2,1-4H3/t27-,28-/m0/s1
InChIKeyZKBCHTPOUISJCP-NSOVKSMOSA-N
MW580.77 g/mol
LogP9.46
Rot. Bonds9

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

1-[2-hydroxy-3-[[methyl-[(1S)-1-phenylethyl]amino]methyl]naphthalen-1-yl]-3-[[methyl-[(1S)-1-phenylethyl]amino]methyl]naphthalen-2-ol (PubChem CID 24763745) has the molecular formula C40H40N2O2 and a molecular weight of 580.77 g/mol. Its IUPAC name is 1-[2-hydroxy-3-[[methyl-[(1S)-1-phenylethyl]amino]methyl]naphthalen-1-yl]-3-[[methyl-[(1S)-1-phenylethyl]amino]methyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[2-hydroxy-3-[[methyl-[(1S)-1-phenylethyl]amino]methyl]naphthalen-1-yl]-3-[[methyl-[(1S)-1-phenylethyl]amino]methyl]naphthalen-2-ol
PubChem CID24763745
Molecular FormulaC40H40N2O2
Molecular Weight580.77 g/mol
Exact Mass580.31
IUPAC Name1-[2-hydroxy-3-[[methyl-[(1S)-1-phenylethyl]amino]methyl]naphthalen-1-yl]-3-[[methyl-[(1S)-1-phenylethyl]amino]methyl]naphthalen-2-ol
SMILESC[C@@H](c1ccccc1)N(C)Cc1cc2ccccc2c(-c2c(O)c(CN(C)[C@@H](C)c3ccccc3)cc3ccccc23)c1O
InChIInChI=1S/C40H40N2O2/c1-27(29-15-7-5-8-16-29)41(3)25-33-23-31-19-11-13-21-35(31)37(39(33)43)38-36-22-14-12-20-32(36)24-34(40(38)44)26-42(4)28(2)30-17-9-6-10-18-30/h5-24,27-28,43-44H,25-26H2,1-4H3/t27-,28-/m0/s1
InChIKeyZKBCHTPOUISJCP-NSOVKSMOSA-N
XLogP9.46
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.77
LogP ≤ 59.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-hydroxy-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-1-yl]-3-[[[(1R)-1-phenylethyl]amino]methyl]naphthalen-2-ol
CID 101363533
3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 101274388
[2-[[methyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]boronic acid
CID 11369216
(1S)-N-benzyl-N-methyl-1-phenylethanamine
CID 122522292
3-[3-[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]propyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 101021854
3-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methoxymethyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 10985666
1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol;N-methyl-N-phosphanylmethanamine
CID 142347259
(1S)-N,N-dimethyl-1-phenylethanamine
CID 2724276
(2R)-2-[methyl(naphthalen-1-ylmethyl)amino]propanoic acid
CID 94522375
(1S)-N,N-dimethyl-1-phenylethanamine;hydrochloride
CID 141121906
N,2-dimethyl-N-[(1R)-1-phenylethyl]prop-2-en-1-amine
CID 14958608
1-[2-hydroxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]naphthalen-1-yl]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]naphthalen-2-ol
CID 24777955

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-[[methyl-[(1S)-1-phenylethyl]amino]methyl]naphthalen-1-yl]-3-[[methyl-[(1S)-1-phenylethyl]amino]methyl]naphthalen-2-ol?
The IUPAC name of 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) is 1-[2-hydroxy-3-[[methyl-[(1S)-1-phenylethyl]amino]methyl]naphthalen-1-yl]-3-[[methyl-[(1S)-1-phenylethyl]amino]methyl]naphthalen-2-ol.
What is the SMILES notation for 1-[2-hydroxy-3-[[methyl-[(1S)-1-phenylethyl]amino]methyl]naphthalen-1-yl]-3-[[methyl-[(1S)-1-phenylethyl]amino]methyl]naphthalen-2-ol?
The canonical SMILES for 1-[2-hydroxy-3-[[methyl-[(1S)-1-phenylethyl]amino]methyl]naphthalen-1-yl]-3-[[methyl-[(1S)-1-phenylethyl]amino]methyl]naphthalen-2-ol is C[C@@H](c1ccccc1)N(C)Cc1cc2ccccc2c(-c2c(O)c(CN(C)[C@@H](C)c3ccccc3)cc3ccccc23)c1O.
What is the InChIKey of 1-[2-hydroxy-3-[[methyl-[(1S)-1-phenylethyl]amino]methyl]naphthalen-1-yl]-3-[[methyl-[(1S)-1-phenylethyl]amino]methyl]naphthalen-2-ol?
The InChIKey is ZKBCHTPOUISJCP-NSOVKSMOSA-N. The full InChI is InChI=1S/C40H40N2O2/c1-27(29-15-7-5-8-16-29)41(3)25-33-23-31-19-11-13-21-35(31)37(39(33)43)38-36-22-14-12-20-32(36)24-34(40(38)44)26-42(4)28(2)30-17-9-6-10-18-30/h5-24,27-28,43-44H,25-26H2,1-4H3/t27-,28-/m0/s1.
What are the key properties of 1-[2-hydroxy-3-[[methyl-[(1S)-1-phenylethyl]amino]methyl]naphthalen-1-yl]-3-[[methyl-[(1S)-1-phenylethyl]amino]methyl]naphthalen-2-ol?
1-[2-hydroxy-3-[[methyl-[(1S)-1-phenylethyl]amino]methyl]naphthalen-1-yl]-3-[[methyl-[(1S)-1-phenylethyl]amino]methyl]naphthalen-2-ol has a molecular weight of 580.77 g/mol, XLogP of 9.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-[[methyl-[(1S)-1-phenylethyl]amino]methyl]naphthalen-1-yl]-3-[[methyl-[(1S)-1-phenylethyl]amino]methyl]naphthalen-2-ol is sourced from PubChem (CID 24763745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).